2-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-N-(2-dimethylphosphanyl-3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-amine

C29H36N5OP — CID 164564195

IUPAC2-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-N-(2-dimethylphosphanyl-3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-amine
SMILESCOc1cccc(Nc2ccnc3[nH]c(-c4ccc(N5CCC(N(C)C)CC5)cc4)cc23)c1P(C)C
InChIInChI=1S/C29H36N5OP/c1-33(2)21-14-17-34(18-15-21)22-11-9-20(10-12-22)26-19-23-24(13-16-30-29(23)32-26)31-25-7-6-8-27(35-3)28(25)36(4)5/h6-13,16,19,21H,14-15,17-18H2,1-5H3,(H2,30,31,32)
InChIKeyNGRLDFXHSHWFTG-UHFFFAOYSA-N
MW501.62 g/mol
LogP5.88
Rot. Bonds7

About 2-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-N-(2-dimethylphosphanyl-3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-amine

2-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-N-(2-dimethylphosphanyl-3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-amine (PubChem CID 164564195) has the molecular formula C29H36N5OP and a molecular weight of 501.62 g/mol. Its IUPAC name is 2-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-N-(2-dimethylphosphanyl-3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-amine.

Molecular Properties

Compound Name2-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-N-(2-dimethylphosphanyl-3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-amine
PubChem CID164564195
Molecular FormulaC29H36N5OP
Molecular Weight501.62 g/mol
Exact Mass501.27
IUPAC Name2-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-N-(2-dimethylphosphanyl-3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-amine
SMILESCOc1cccc(Nc2ccnc3[nH]c(-c4ccc(N5CCC(N(C)C)CC5)cc4)cc23)c1P(C)C
InChIInChI=1S/C29H36N5OP/c1-33(2)21-14-17-34(18-15-21)22-11-9-20(10-12-22)26-19-23-24(13-16-30-29(23)32-26)31-25-7-6-8-27(35-3)28(25)36(4)5/h6-13,16,19,21H,14-15,17-18H2,1-5H3,(H2,30,31,32)
InChIKeyNGRLDFXHSHWFTG-UHFFFAOYSA-N
XLogP5.88
TPSA56.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.62
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-N-(2-dimethylphosphanyl-3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-amine?
The IUPAC name of 2-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-N-(2-dimethylphosphanyl-3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-amine (CID 164564195) is 2-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-N-(2-dimethylphosphanyl-3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-amine.
What is the SMILES notation for 2-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-N-(2-dimethylphosphanyl-3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-amine?
The canonical SMILES for 2-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-N-(2-dimethylphosphanyl-3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-amine is COc1cccc(Nc2ccnc3[nH]c(-c4ccc(N5CCC(N(C)C)CC5)cc4)cc23)c1P(C)C.
What is the InChIKey of 2-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-N-(2-dimethylphosphanyl-3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-amine?
The InChIKey is NGRLDFXHSHWFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N5OP/c1-33(2)21-14-17-34(18-15-21)22-11-9-20(10-12-22)26-19-23-24(13-16-30-29(23)32-26)31-25-7-6-8-27(35-3)28(25)36(4)5/h6-13,16,19,21H,14-15,17-18H2,1-5H3,(H2,30,31,32).
What are the key properties of 2-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-N-(2-dimethylphosphanyl-3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-amine?
2-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-N-(2-dimethylphosphanyl-3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-amine has a molecular weight of 501.62 g/mol, XLogP of 5.88, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-N-(2-dimethylphosphanyl-3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-amine is sourced from PubChem (CID 164564195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).