6-methyl-2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

C31H40N6O3S — CID 162663179

IUPAC6-methyl-2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESCc1cc2c(Nc3ccccc3S(=O)(=O)C(C)C)nc(Nc3cc(C)c(C4CCNCC4)cc3OC(C)C)nc2[nH]1
InChIInChI=1S/C31H40N6O3S/c1-18(2)40-27-17-23(22-11-13-32-14-12-22)20(5)15-26(27)35-31-36-29-24(16-21(6)33-29)30(37-31)34-25-9-7-8-10-28(25)41(38,39)19(3)4/h7-10,15-19,22,32H,11-14H2,1-6H3,(H3,33,34,35,36,37)
InChIKeyYIKLJNVLVVFHAW-UHFFFAOYSA-N
MW576.77 g/mol
LogP6.50
Rot. Bonds9

About 6-methyl-2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

6-methyl-2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 162663179) has the molecular formula C31H40N6O3S and a molecular weight of 576.77 g/mol. Its IUPAC name is 6-methyl-2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-methyl-2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
PubChem CID162663179
Molecular FormulaC31H40N6O3S
Molecular Weight576.77 g/mol
Exact Mass576.29
IUPAC Name6-methyl-2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESCc1cc2c(Nc3ccccc3S(=O)(=O)C(C)C)nc(Nc3cc(C)c(C4CCNCC4)cc3OC(C)C)nc2[nH]1
InChIInChI=1S/C31H40N6O3S/c1-18(2)40-27-17-23(22-11-13-32-14-12-22)20(5)15-26(27)35-31-36-29-24(16-21(6)33-29)30(37-31)34-25-9-7-8-10-28(25)41(38,39)19(3)4/h7-10,15-19,22,32H,11-14H2,1-6H3,(H3,33,34,35,36,37)
InChIKeyYIKLJNVLVVFHAW-UHFFFAOYSA-N
XLogP6.50
TPSA121.03 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.77
LogP ≤ 56.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 6-methyl-2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The IUPAC name of 6-methyl-2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 162663179) is 6-methyl-2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-methyl-2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The canonical SMILES for 6-methyl-2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is Cc1cc2c(Nc3ccccc3S(=O)(=O)C(C)C)nc(Nc3cc(C)c(C4CCNCC4)cc3OC(C)C)nc2[nH]1.
What is the InChIKey of 6-methyl-2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The InChIKey is YIKLJNVLVVFHAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N6O3S/c1-18(2)40-27-17-23(22-11-13-32-14-12-22)20(5)15-26(27)35-31-36-29-24(16-21(6)33-29)30(37-31)34-25-9-7-8-10-28(25)41(38,39)19(3)4/h7-10,15-19,22,32H,11-14H2,1-6H3,(H3,33,34,35,36,37).
What are the key properties of 6-methyl-2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
6-methyl-2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 576.77 g/mol, XLogP of 6.50, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 162663179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).