5-chloro-2-N-(2-methoxy-4-piperidin-4-ylphenyl)-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine

C23H30ClN7O3S — CID 130374880

IUPAC5-chloro-2-N-(2-methoxy-4-piperidin-4-ylphenyl)-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine
SMILESCOc1cc(C2CCNCC2)ccc1Nc1ncc(Cl)c(Nc2cn(C)nc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C23H30ClN7O3S/c1-14(2)35(32,33)22-19(13-31(3)30-22)27-21-17(24)12-26-23(29-21)28-18-6-5-16(11-20(18)34-4)15-7-9-25-10-8-15/h5-6,11-15,25H,7-10H2,1-4H3,(H2,26,27,28,29)
InChIKeyMBRPGSUYXMVXIY-UHFFFAOYSA-N
MW520.06 g/mol
LogP4.01
Rot. Bonds8

About 5-chloro-2-N-(2-methoxy-4-piperidin-4-ylphenyl)-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine

5-chloro-2-N-(2-methoxy-4-piperidin-4-ylphenyl)-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine (PubChem CID 130374880) has the molecular formula C23H30ClN7O3S and a molecular weight of 520.06 g/mol. Its IUPAC name is 5-chloro-2-N-(2-methoxy-4-piperidin-4-ylphenyl)-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-(2-methoxy-4-piperidin-4-ylphenyl)-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine
PubChem CID130374880
Molecular FormulaC23H30ClN7O3S
Molecular Weight520.06 g/mol
Exact Mass519.18
IUPAC Name5-chloro-2-N-(2-methoxy-4-piperidin-4-ylphenyl)-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine
SMILESCOc1cc(C2CCNCC2)ccc1Nc1ncc(Cl)c(Nc2cn(C)nc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C23H30ClN7O3S/c1-14(2)35(32,33)22-19(13-31(3)30-22)27-21-17(24)12-26-23(29-21)28-18-6-5-16(11-20(18)34-4)15-7-9-25-10-8-15/h5-6,11-15,25H,7-10H2,1-4H3,(H2,26,27,28,29)
InChIKeyMBRPGSUYXMVXIY-UHFFFAOYSA-N
XLogP4.01
TPSA123.06 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.06
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

5-chloro-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-2-N-[4-piperidin-4-yl-2-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine
CID 118550100
5-chloro-4-N-[1-methyl-3-(3-methylbutan-2-ylsulfonyl)pyrazol-4-yl]-2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)pyrimidine-2,4-diamine
CID 127034224
5-chloro-2-N-[2-cyclopropyloxy-4-(3-methoxypiperidin-4-yl)-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine
CID 126747200
5-chloro-2-N-(2-methoxy-5-methyl-4-piperidin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonyl-3-pyridinyl)pyrimidine-2,4-diamine
CID 135320645
5-chloro-2-N-(2-cyclopropyloxy-5-methyl-4-piperidin-4-ylphenyl)-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;1-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]piperidin-1-yl]-2-(dimethylamino)ethanone;2-(dimethylamino)acetic acid
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CID 138583796
5-chloro-2-N-[2-cyclopropyloxy-4-[4-(dimethylamino)cyclohexyl]-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine
CID 118549508
5-chloro-2-N-[2-(cyclopropylmethoxy)-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine
CID 122185895
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4-N-(3-butan-2-ylsulfonyl-1-methylpyrazol-4-yl)-5-chloro-2-N-(2-cyclopropyloxy-5-methyl-4-piperidin-4-ylphenyl)pyrimidine-2,4-diamine;ethane;methyl 2-bromo-2-methylpropanoate
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4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-N-ethyl-2-methylbenzamide
CID 122185909

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-(2-methoxy-4-piperidin-4-ylphenyl)-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-(2-methoxy-4-piperidin-4-ylphenyl)-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine (CID 130374880) is 5-chloro-2-N-(2-methoxy-4-piperidin-4-ylphenyl)-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-(2-methoxy-4-piperidin-4-ylphenyl)-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-(2-methoxy-4-piperidin-4-ylphenyl)-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine is COc1cc(C2CCNCC2)ccc1Nc1ncc(Cl)c(Nc2cn(C)nc2S(=O)(=O)C(C)C)n1.
What is the InChIKey of 5-chloro-2-N-(2-methoxy-4-piperidin-4-ylphenyl)-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine?
The InChIKey is MBRPGSUYXMVXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN7O3S/c1-14(2)35(32,33)22-19(13-31(3)30-22)27-21-17(24)12-26-23(29-21)28-18-6-5-16(11-20(18)34-4)15-7-9-25-10-8-15/h5-6,11-15,25H,7-10H2,1-4H3,(H2,26,27,28,29).
What are the key properties of 5-chloro-2-N-(2-methoxy-4-piperidin-4-ylphenyl)-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine?
5-chloro-2-N-(2-methoxy-4-piperidin-4-ylphenyl)-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine has a molecular weight of 520.06 g/mol, XLogP of 4.01, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-(2-methoxy-4-piperidin-4-ylphenyl)-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 130374880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).