5-chloro-2-N-[4-(5-chloro-1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-cyclopropyloxy-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;N-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]cyclohexyl]acetamide;N-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]cyclohexyl]cyclopropanecarboxamide

C87H111Cl4N21O11S3 — CID 157354695

IUPAC5-chloro-2-N-[4-(5-chloro-1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-cyclopropyloxy-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;N-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]cyclohexyl]acetamide;N-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]cyclohexyl]cyclopropanecarboxamide
SMILESCC(=O)NC1CCC(c2cc(OC3CC3)c(Nc3ncc(Cl)c(Nc4cn(C)nc4S(=O)(=O)C(C)C)n3)cc2C)CC1.Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC2CC2)cc1C1=C(Cl)CN(C)CC1.Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC2CC2)cc1C1CCC(NC(=O)C2CC2)CC1
InChIInChI=1S/C31H40ClN7O4S.C29H38ClN7O4S.C27H33Cl2N7O3S/c1-17(2)44(41,42)30-26(16-39(4)38-30)35-28-24(32)15-33-31(37-28)36-25-13-18(3)23(14-27(25)43-22-11-12-22)19-7-9-21(10-8-19)34-29(40)20-5-6-20;1-16(2)42(39,40)28-25(15-37(5)36-28)33-27-23(30)14-31-29(35-27)34-24-12-17(3)22(13-26(24)41-21-10-11-21)19-6-8-20(9-7-19)32-18(4)38;1-15(2)40(37,38)26-23(14-36(5)34-26)31-25-20(28)12-30-27(33-25)32-22-10-16(3)19(11-24(22)39-17-6-7-17)18-8-9-35(4)13-21(18)29/h13-17,19-22H,5-12H2,1-4H3,(H,34,40)(H2,33,35,36,37);12-16,19-21H,6-11H2,1-5H3,(H,32,38)(H2,31,33,34,35);10-12,14-15,17H,6-9,13H2,1-5H3,(H2,30,31,32,33)
InChIKeyBHYFKNSQPIQMAF-UHFFFAOYSA-N
MW1864.99 g/mol
LogP17.15
Rot. Bonds30

About 5-chloro-2-N-[4-(5-chloro-1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-cyclopropyloxy-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;N-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]cyclohexyl]acetamide;N-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]cyclohexyl]cyclopropanecarboxamide

5-chloro-2-N-[4-(5-chloro-1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-cyclopropyloxy-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;N-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]cyclohexyl]acetamide;N-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]cyclohexyl]cyclopropanecarboxamide (PubChem CID 157354695) has the molecular formula C87H111Cl4N21O11S3 and a molecular weight of 1864.99 g/mol. Its IUPAC name is 5-chloro-2-N-[4-(5-chloro-1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-cyclopropyloxy-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;N-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]cyclohexyl]acetamide;N-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]cyclohexyl]cyclopropanecarboxamide.

Molecular Properties

Compound Name5-chloro-2-N-[4-(5-chloro-1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-cyclopropyloxy-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;N-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]cyclohexyl]acetamide;N-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]cyclohexyl]cyclopropanecarboxamide
PubChem CID157354695
Molecular FormulaC87H111Cl4N21O11S3
Molecular Weight1864.99 g/mol
Exact Mass1861.67
IUPAC Name5-chloro-2-N-[4-(5-chloro-1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-cyclopropyloxy-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;N-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]cyclohexyl]acetamide;N-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]cyclohexyl]cyclopropanecarboxamide
SMILESCC(=O)NC1CCC(c2cc(OC3CC3)c(Nc3ncc(Cl)c(Nc4cn(C)nc4S(=O)(=O)C(C)C)n3)cc2C)CC1.Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC2CC2)cc1C1=C(Cl)CN(C)CC1.Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC2CC2)cc1C1CCC(NC(=O)C2CC2)CC1
InChIInChI=1S/C31H40ClN7O4S.C29H38ClN7O4S.C27H33Cl2N7O3S/c1-17(2)44(41,42)30-26(16-39(4)38-30)35-28-24(32)15-33-31(37-28)36-25-13-18(3)23(14-27(25)43-22-11-12-22)19-7-9-21(10-8-19)34-29(40)20-5-6-20;1-16(2)42(39,40)28-25(15-37(5)36-28)33-27-23(30)14-31-29(35-27)34-24-12-17(3)22(13-26(24)41-21-10-11-21)19-6-8-20(9-7-19)32-18(4)38;1-15(2)40(37,38)26-23(14-36(5)34-26)31-25-20(28)12-30-27(33-25)32-22-10-16(3)19(11-24(22)39-17-6-7-17)18-8-9-35(4)13-21(18)29/h13-17,19-22H,5-12H2,1-4H3,(H,34,40)(H2,33,35,36,37);12-16,19-21H,6-11H2,1-5H3,(H,32,38)(H2,31,33,34,35);10-12,14-15,17H,6-9,13H2,1-5H3,(H2,30,31,32,33)
InChIKeyBHYFKNSQPIQMAF-UHFFFAOYSA-N
XLogP17.15
TPSA394.53 Ų
H-Bond Donors8
H-Bond Acceptors30
Rotatable Bonds30
Heavy Atoms126
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001864.99
LogP ≤ 517.15
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1030

Analyze 5-chloro-2-N-[4-(5-chloro-1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-cyclopropyloxy-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;N-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]cyclohexyl]acetamide;N-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]cyclohexyl]cyclopropanecarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[4-(5-chloro-1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-cyclopropyloxy-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;N-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]cyclohexyl]acetamide;N-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]cyclohexyl]cyclopropanecarboxamide?
The IUPAC name of 5-chloro-2-N-[4-(5-chloro-1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-cyclopropyloxy-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;N-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]cyclohexyl]acetamide;N-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]cyclohexyl]cyclopropanecarboxamide (CID 157354695) is 5-chloro-2-N-[4-(5-chloro-1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-cyclopropyloxy-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;N-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]cyclohexyl]acetamide;N-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]cyclohexyl]cyclopropanecarboxamide.
What is the SMILES notation for 5-chloro-2-N-[4-(5-chloro-1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-cyclopropyloxy-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;N-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]cyclohexyl]acetamide;N-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]cyclohexyl]cyclopropanecarboxamide?
The canonical SMILES for 5-chloro-2-N-[4-(5-chloro-1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-cyclopropyloxy-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;N-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]cyclohexyl]acetamide;N-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]cyclohexyl]cyclopropanecarboxamide is CC(=O)NC1CCC(c2cc(OC3CC3)c(Nc3ncc(Cl)c(Nc4cn(C)nc4S(=O)(=O)C(C)C)n3)cc2C)CC1.Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC2CC2)cc1C1=C(Cl)CN(C)CC1.Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC2CC2)cc1C1CCC(NC(=O)C2CC2)CC1.
What is the InChIKey of 5-chloro-2-N-[4-(5-chloro-1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-cyclopropyloxy-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;N-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]cyclohexyl]acetamide;N-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]cyclohexyl]cyclopropanecarboxamide?
The InChIKey is BHYFKNSQPIQMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40ClN7O4S.C29H38ClN7O4S.C27H33Cl2N7O3S/c1-17(2)44(41,42)30-26(16-39(4)38-30)35-28-24(32)15-33-31(37-28)36-25-13-18(3)23(14-27(25)43-22-11-12-22)19-7-9-21(10-8-19)34-29(40)20-5-6-20;1-16(2)42(39,40)28-25(15-37(5)36-28)33-27-23(30)14-31-29(35-27)34-24-12-17(3)22(13-26(24)41-21-10-11-21)19-6-8-20(9-7-19)32-18(4)38;1-15(2)40(37,38)26-23(14-36(5)34-26)31-25-20(28)12-30-27(33-25)32-22-10-16(3)19(11-24(22)39-17-6-7-17)18-8-9-35(4)13-21(18)29/h13-17,19-22H,5-12H2,1-4H3,(H,34,40)(H2,33,35,36,37);12-16,19-21H,6-11H2,1-5H3,(H,32,38)(H2,31,33,34,35);10-12,14-15,17H,6-9,13H2,1-5H3,(H2,30,31,32,33).
What are the key properties of 5-chloro-2-N-[4-(5-chloro-1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-cyclopropyloxy-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;N-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]cyclohexyl]acetamide;N-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]cyclohexyl]cyclopropanecarboxamide?
5-chloro-2-N-[4-(5-chloro-1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-cyclopropyloxy-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;N-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]cyclohexyl]acetamide;N-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]cyclohexyl]cyclopropanecarboxamide has a molecular weight of 1864.99 g/mol, XLogP of 17.15, 30 rotatable bonds, 8 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-[4-(5-chloro-1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-cyclopropyloxy-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;N-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]cyclohexyl]acetamide;N-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]cyclohexyl]cyclopropanecarboxamide is sourced from PubChem (CID 157354695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).