4-[[5-chloro-2-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]-1-methylpyrazole-3-carbonitrile;2-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)anilino]-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidine-5-carbonitrile;2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine

C81H101ClF3N23O7S2 — CID 161381525

IUPAC4-[[5-chloro-2-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]-1-methylpyrazole-3-carbonitrile;2-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)anilino]-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidine-5-carbonitrile;2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCc1cc(Nc2ncc(C#N)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC2CC2)cc1C1CCN(C)CC1.Cc1cc(Nc2ncc(C(F)(F)F)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC2CC2)cc1C1CCN(C)CC1.Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3C#N)n2)c(OC2CC2)cc1C1CCN(C)CC1
InChIInChI=1S/C28H36F3N7O3S.C28H36N8O3S.C25H29ClN8O/c1-16(2)42(39,40)26-23(15-38(5)36-26)33-25-21(28(29,30)31)14-32-27(35-25)34-22-12-17(3)20(13-24(22)41-19-6-7-19)18-8-10-37(4)11-9-18;1-17(2)40(37,38)27-24(16-36(5)34-27)31-26-20(14-29)15-30-28(33-26)32-23-12-18(3)22(13-25(23)39-21-6-7-21)19-8-10-35(4)11-9-19;1-15-10-20(23(35-17-4-5-17)11-18(15)16-6-8-33(2)9-7-16)30-25-28-13-19(26)24(31-25)29-22-14-34(3)32-21(22)12-27/h12-16,18-19H,6-11H2,1-5H3,(H2,32,33,34,35);12-13,15-17,19,21H,6-11H2,1-5H3,(H2,30,31,32,33);10-11,13-14,16-17H,4-9H2,1-3H3,(H2,28,29,30,31)
InChIKeyVRUBGIFYHKJGKG-UHFFFAOYSA-N
MW1665.43 g/mol
LogP14.85
Rot. Bonds25

About 4-[[5-chloro-2-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]-1-methylpyrazole-3-carbonitrile;2-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)anilino]-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidine-5-carbonitrile;2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine

4-[[5-chloro-2-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]-1-methylpyrazole-3-carbonitrile;2-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)anilino]-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidine-5-carbonitrile;2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 161381525) has the molecular formula C81H101ClF3N23O7S2 and a molecular weight of 1665.43 g/mol. Its IUPAC name is 4-[[5-chloro-2-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]-1-methylpyrazole-3-carbonitrile;2-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)anilino]-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidine-5-carbonitrile;2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-[[5-chloro-2-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]-1-methylpyrazole-3-carbonitrile;2-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)anilino]-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidine-5-carbonitrile;2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID161381525
Molecular FormulaC81H101ClF3N23O7S2
Molecular Weight1665.43 g/mol
Exact Mass1663.73
IUPAC Name4-[[5-chloro-2-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]-1-methylpyrazole-3-carbonitrile;2-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)anilino]-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidine-5-carbonitrile;2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCc1cc(Nc2ncc(C#N)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC2CC2)cc1C1CCN(C)CC1.Cc1cc(Nc2ncc(C(F)(F)F)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC2CC2)cc1C1CCN(C)CC1.Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3C#N)n2)c(OC2CC2)cc1C1CCN(C)CC1
InChIInChI=1S/C28H36F3N7O3S.C28H36N8O3S.C25H29ClN8O/c1-16(2)42(39,40)26-23(15-38(5)36-26)33-25-21(28(29,30)31)14-32-27(35-25)34-22-12-17(3)20(13-24(22)41-19-6-7-19)18-8-10-37(4)11-9-18;1-17(2)40(37,38)27-24(16-36(5)34-27)31-26-20(14-29)15-30-28(33-26)32-23-12-18(3)22(13-25(23)39-21-6-7-21)19-8-10-35(4)11-9-19;1-15-10-20(23(35-17-4-5-17)11-18(15)16-6-8-33(2)9-7-16)30-25-28-13-19(26)24(31-25)29-22-14-34(3)32-21(22)12-27/h12-16,18-19H,6-11H2,1-5H3,(H2,32,33,34,35);12-13,15-17,19,21H,6-11H2,1-5H3,(H2,30,31,32,33);10-11,13-14,16-17H,4-9H2,1-3H3,(H2,28,29,30,31)
InChIKeyVRUBGIFYHKJGKG-UHFFFAOYSA-N
XLogP14.85
TPSA356.25 Ų
H-Bond Donors6
H-Bond Acceptors30
Rotatable Bonds25
Heavy Atoms117
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001665.43
LogP ≤ 514.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1030

Analyze 4-[[5-chloro-2-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]-1-methylpyrazole-3-carbonitrile;2-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)anilino]-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidine-5-carbonitrile;2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-2-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]-1-methylpyrazole-3-carbonitrile;2-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)anilino]-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidine-5-carbonitrile;2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-[[5-chloro-2-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]-1-methylpyrazole-3-carbonitrile;2-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)anilino]-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidine-5-carbonitrile;2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 161381525) is 4-[[5-chloro-2-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]-1-methylpyrazole-3-carbonitrile;2-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)anilino]-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidine-5-carbonitrile;2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-[[5-chloro-2-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]-1-methylpyrazole-3-carbonitrile;2-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)anilino]-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidine-5-carbonitrile;2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-[[5-chloro-2-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]-1-methylpyrazole-3-carbonitrile;2-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)anilino]-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidine-5-carbonitrile;2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine is Cc1cc(Nc2ncc(C#N)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC2CC2)cc1C1CCN(C)CC1.Cc1cc(Nc2ncc(C(F)(F)F)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC2CC2)cc1C1CCN(C)CC1.Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3C#N)n2)c(OC2CC2)cc1C1CCN(C)CC1.
What is the InChIKey of 4-[[5-chloro-2-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]-1-methylpyrazole-3-carbonitrile;2-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)anilino]-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidine-5-carbonitrile;2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is VRUBGIFYHKJGKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F3N7O3S.C28H36N8O3S.C25H29ClN8O/c1-16(2)42(39,40)26-23(15-38(5)36-26)33-25-21(28(29,30)31)14-32-27(35-25)34-22-12-17(3)20(13-24(22)41-19-6-7-19)18-8-10-37(4)11-9-18;1-17(2)40(37,38)27-24(16-36(5)34-27)31-26-20(14-29)15-30-28(33-26)32-23-12-18(3)22(13-25(23)39-21-6-7-21)19-8-10-35(4)11-9-19;1-15-10-20(23(35-17-4-5-17)11-18(15)16-6-8-33(2)9-7-16)30-25-28-13-19(26)24(31-25)29-22-14-34(3)32-21(22)12-27/h12-16,18-19H,6-11H2,1-5H3,(H2,32,33,34,35);12-13,15-17,19,21H,6-11H2,1-5H3,(H2,30,31,32,33);10-11,13-14,16-17H,4-9H2,1-3H3,(H2,28,29,30,31).
What are the key properties of 4-[[5-chloro-2-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]-1-methylpyrazole-3-carbonitrile;2-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)anilino]-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidine-5-carbonitrile;2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
4-[[5-chloro-2-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]-1-methylpyrazole-3-carbonitrile;2-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)anilino]-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidine-5-carbonitrile;2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 1665.43 g/mol, XLogP of 14.85, 25 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-chloro-2-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]-1-methylpyrazole-3-carbonitrile;2-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)anilino]-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidine-5-carbonitrile;2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 161381525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).