5-[4-methyl-5-(1-methylpyrazol-4-yl)-2-piperidin-4-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

C29H35N7O3S — CID 67071216

IUPAC5-[4-methyl-5-(1-methylpyrazol-4-yl)-2-piperidin-4-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCc1cc(OC2CCNCC2)c(-c2cnc(N)nc2Nc2ccccc2S(=O)(=O)C(C)C)cc1-c1cnn(C)c1
InChIInChI=1S/C29H35N7O3S/c1-18(2)40(37,38)27-8-6-5-7-25(27)34-28-24(16-32-29(30)35-28)23-14-22(20-15-33-36(4)17-20)19(3)13-26(23)39-21-9-11-31-12-10-21/h5-8,13-18,21,31H,9-12H2,1-4H3,(H3,30,32,34,35)
InChIKeyYEBWHQRJDJDKJQ-UHFFFAOYSA-N
MW561.71 g/mol
LogP4.49
Rot. Bonds8

About 5-[4-methyl-5-(1-methylpyrazol-4-yl)-2-piperidin-4-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

5-[4-methyl-5-(1-methylpyrazol-4-yl)-2-piperidin-4-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 67071216) has the molecular formula C29H35N7O3S and a molecular weight of 561.71 g/mol. Its IUPAC name is 5-[4-methyl-5-(1-methylpyrazol-4-yl)-2-piperidin-4-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[4-methyl-5-(1-methylpyrazol-4-yl)-2-piperidin-4-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
PubChem CID67071216
Molecular FormulaC29H35N7O3S
Molecular Weight561.71 g/mol
Exact Mass561.25
IUPAC Name5-[4-methyl-5-(1-methylpyrazol-4-yl)-2-piperidin-4-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCc1cc(OC2CCNCC2)c(-c2cnc(N)nc2Nc2ccccc2S(=O)(=O)C(C)C)cc1-c1cnn(C)c1
InChIInChI=1S/C29H35N7O3S/c1-18(2)40(37,38)27-8-6-5-7-25(27)34-28-24(16-32-29(30)35-28)23-14-22(20-15-33-36(4)17-20)19(3)13-26(23)39-21-9-11-31-12-10-21/h5-8,13-18,21,31H,9-12H2,1-4H3,(H3,30,32,34,35)
InChIKeyYEBWHQRJDJDKJQ-UHFFFAOYSA-N
XLogP4.49
TPSA137.05 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.71
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-[4-methyl-5-(1-methylpyrazol-4-yl)-2-piperidin-4-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-[4-methyl-5-(1-methylpyrazol-4-yl)-2-piperidin-4-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (CID 67071216) is 5-[4-methyl-5-(1-methylpyrazol-4-yl)-2-piperidin-4-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[4-methyl-5-(1-methylpyrazol-4-yl)-2-piperidin-4-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-[4-methyl-5-(1-methylpyrazol-4-yl)-2-piperidin-4-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is Cc1cc(OC2CCNCC2)c(-c2cnc(N)nc2Nc2ccccc2S(=O)(=O)C(C)C)cc1-c1cnn(C)c1.
What is the InChIKey of 5-[4-methyl-5-(1-methylpyrazol-4-yl)-2-piperidin-4-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The InChIKey is YEBWHQRJDJDKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O3S/c1-18(2)40(37,38)27-8-6-5-7-25(27)34-28-24(16-32-29(30)35-28)23-14-22(20-15-33-36(4)17-20)19(3)13-26(23)39-21-9-11-31-12-10-21/h5-8,13-18,21,31H,9-12H2,1-4H3,(H3,30,32,34,35).
What are the key properties of 5-[4-methyl-5-(1-methylpyrazol-4-yl)-2-piperidin-4-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
5-[4-methyl-5-(1-methylpyrazol-4-yl)-2-piperidin-4-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 561.71 g/mol, XLogP of 4.49, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-methyl-5-(1-methylpyrazol-4-yl)-2-piperidin-4-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 67071216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).