5-chloro-2-N-(2-methoxy-6-piperidin-4-yl-3-pyridinyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

C24H29ClN6O3S — CID 59764571

IUPAC5-chloro-2-N-(2-methoxy-6-piperidin-4-yl-3-pyridinyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCOc1nc(C2CCNCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C24H29ClN6O3S/c1-15(2)35(32,33)21-7-5-4-6-19(21)28-22-17(25)14-27-24(31-22)30-20-9-8-18(29-23(20)34-3)16-10-12-26-13-11-16/h4-9,14-16,26H,10-13H2,1-3H3,(H2,27,28,30,31)
InChIKeyNUICNSXJFCPOED-UHFFFAOYSA-N
MW517.06 g/mol
LogP4.67
Rot. Bonds8

About 5-chloro-2-N-(2-methoxy-6-piperidin-4-yl-3-pyridinyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

5-chloro-2-N-(2-methoxy-6-piperidin-4-yl-3-pyridinyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 59764571) has the molecular formula C24H29ClN6O3S and a molecular weight of 517.06 g/mol. Its IUPAC name is 5-chloro-2-N-(2-methoxy-6-piperidin-4-yl-3-pyridinyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-(2-methoxy-6-piperidin-4-yl-3-pyridinyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
PubChem CID59764571
Molecular FormulaC24H29ClN6O3S
Molecular Weight517.06 g/mol
Exact Mass516.17
IUPAC Name5-chloro-2-N-(2-methoxy-6-piperidin-4-yl-3-pyridinyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCOc1nc(C2CCNCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C24H29ClN6O3S/c1-15(2)35(32,33)21-7-5-4-6-19(21)28-22-17(25)14-27-24(31-22)30-20-9-8-18(29-23(20)34-3)16-10-12-26-13-11-16/h4-9,14-16,26H,10-13H2,1-3H3,(H2,27,28,30,31)
InChIKeyNUICNSXJFCPOED-UHFFFAOYSA-N
XLogP4.67
TPSA118.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.06
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-(2-methoxy-6-piperidin-4-yl-3-pyridinyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-(2-methoxy-6-piperidin-4-yl-3-pyridinyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (CID 59764571) is 5-chloro-2-N-(2-methoxy-6-piperidin-4-yl-3-pyridinyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-(2-methoxy-6-piperidin-4-yl-3-pyridinyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-(2-methoxy-6-piperidin-4-yl-3-pyridinyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is COc1nc(C2CCNCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.
What is the InChIKey of 5-chloro-2-N-(2-methoxy-6-piperidin-4-yl-3-pyridinyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The InChIKey is NUICNSXJFCPOED-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN6O3S/c1-15(2)35(32,33)21-7-5-4-6-19(21)28-22-17(25)14-27-24(31-22)30-20-9-8-18(29-23(20)34-3)16-10-12-26-13-11-16/h4-9,14-16,26H,10-13H2,1-3H3,(H2,27,28,30,31).
What are the key properties of 5-chloro-2-N-(2-methoxy-6-piperidin-4-yl-3-pyridinyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
5-chloro-2-N-(2-methoxy-6-piperidin-4-yl-3-pyridinyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 517.06 g/mol, XLogP of 4.67, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-(2-methoxy-6-piperidin-4-yl-3-pyridinyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 59764571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).