6-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine

C32H41N5O3S — CID 25254425

IUPAC6-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine
SMILESCc1cc(Nc2cc(Nc3ccccc3S(=O)(=O)C(C)C)c3cc[nH]c3n2)c(OC(C)C)cc1C1CCN(C)CC1
InChIInChI=1S/C32H41N5O3S/c1-20(2)40-29-18-25(23-12-15-37(6)16-13-23)22(5)17-28(29)35-31-19-27(24-11-14-33-32(24)36-31)34-26-9-7-8-10-30(26)41(38,39)21(3)4/h7-11,14,17-21,23H,12-13,15-16H2,1-6H3,(H3,33,34,35,36)
InChIKeyVQGSYFRVZZKBOB-UHFFFAOYSA-N
MW575.78 g/mol
LogP7.14
Rot. Bonds9

About 6-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine

6-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine (PubChem CID 25254425) has the molecular formula C32H41N5O3S and a molecular weight of 575.78 g/mol. Its IUPAC name is 6-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine.

Molecular Properties

Compound Name6-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine
PubChem CID25254425
Molecular FormulaC32H41N5O3S
Molecular Weight575.78 g/mol
Exact Mass575.29
IUPAC Name6-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine
SMILESCc1cc(Nc2cc(Nc3ccccc3S(=O)(=O)C(C)C)c3cc[nH]c3n2)c(OC(C)C)cc1C1CCN(C)CC1
InChIInChI=1S/C32H41N5O3S/c1-20(2)40-29-18-25(23-12-15-37(6)16-13-23)22(5)17-28(29)35-31-19-27(24-11-14-33-32(24)36-31)34-26-9-7-8-10-30(26)41(38,39)21(3)4/h7-11,14,17-21,23H,12-13,15-16H2,1-6H3,(H3,33,34,35,36)
InChIKeyVQGSYFRVZZKBOB-UHFFFAOYSA-N
XLogP7.14
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.78
LogP ≤ 57.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 6-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine?
The IUPAC name of 6-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine (CID 25254425) is 6-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine.
What is the SMILES notation for 6-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine?
The canonical SMILES for 6-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine is Cc1cc(Nc2cc(Nc3ccccc3S(=O)(=O)C(C)C)c3cc[nH]c3n2)c(OC(C)C)cc1C1CCN(C)CC1.
What is the InChIKey of 6-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine?
The InChIKey is VQGSYFRVZZKBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N5O3S/c1-20(2)40-29-18-25(23-12-15-37(6)16-13-23)22(5)17-28(29)35-31-19-27(24-11-14-33-32(24)36-31)34-26-9-7-8-10-30(26)41(38,39)21(3)4/h7-11,14,17-21,23H,12-13,15-16H2,1-6H3,(H3,33,34,35,36).
What are the key properties of 6-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine?
6-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine has a molecular weight of 575.78 g/mol, XLogP of 7.14, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine is sourced from PubChem (CID 25254425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).