N-(2-dicyclopropylphosphoryl-3-methoxyphenyl)-2-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine

C32H37N4O3P — CID 164564172

IUPACN-(2-dicyclopropylphosphoryl-3-methoxyphenyl)-2-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine
SMILESCOc1cccc(Nc2ccnc3[nH]c(-c4ccc(OC5CCN(C)CC5)cc4)cc23)c1P(=O)(C1CC1)C1CC1
InChIInChI=1S/C32H37N4O3P/c1-36-18-15-23(16-19-36)39-22-8-6-21(7-9-22)29-20-26-27(14-17-33-32(26)35-29)34-28-4-3-5-30(38-2)31(28)40(37,24-10-11-24)25-12-13-25/h3-9,14,17,20,23-25H,10-13,15-16,18-19H2,1-2H3,(H2,33,34,35)
InChIKeyUYTVEAYQLCIMBY-UHFFFAOYSA-N
MW556.65 g/mol
LogP6.77
Rot. Bonds9

About N-(2-dicyclopropylphosphoryl-3-methoxyphenyl)-2-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine

N-(2-dicyclopropylphosphoryl-3-methoxyphenyl)-2-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine (PubChem CID 164564172) has the molecular formula C32H37N4O3P and a molecular weight of 556.65 g/mol. Its IUPAC name is N-(2-dicyclopropylphosphoryl-3-methoxyphenyl)-2-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine.

Molecular Properties

Compound NameN-(2-dicyclopropylphosphoryl-3-methoxyphenyl)-2-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine
PubChem CID164564172
Molecular FormulaC32H37N4O3P
Molecular Weight556.65 g/mol
Exact Mass556.26
IUPAC NameN-(2-dicyclopropylphosphoryl-3-methoxyphenyl)-2-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine
SMILESCOc1cccc(Nc2ccnc3[nH]c(-c4ccc(OC5CCN(C)CC5)cc4)cc23)c1P(=O)(C1CC1)C1CC1
InChIInChI=1S/C32H37N4O3P/c1-36-18-15-23(16-19-36)39-22-8-6-21(7-9-22)29-20-26-27(14-17-33-32(26)35-29)34-28-4-3-5-30(38-2)31(28)40(37,24-10-11-24)25-12-13-25/h3-9,14,17,20,23-25H,10-13,15-16,18-19H2,1-2H3,(H2,33,34,35)
InChIKeyUYTVEAYQLCIMBY-UHFFFAOYSA-N
XLogP6.77
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.65
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-dicyclopropylphosphoryl-3-methoxyphenyl)-2-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine?
The IUPAC name of N-(2-dicyclopropylphosphoryl-3-methoxyphenyl)-2-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine (CID 164564172) is N-(2-dicyclopropylphosphoryl-3-methoxyphenyl)-2-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine.
What is the SMILES notation for N-(2-dicyclopropylphosphoryl-3-methoxyphenyl)-2-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine?
The canonical SMILES for N-(2-dicyclopropylphosphoryl-3-methoxyphenyl)-2-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine is COc1cccc(Nc2ccnc3[nH]c(-c4ccc(OC5CCN(C)CC5)cc4)cc23)c1P(=O)(C1CC1)C1CC1.
What is the InChIKey of N-(2-dicyclopropylphosphoryl-3-methoxyphenyl)-2-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine?
The InChIKey is UYTVEAYQLCIMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N4O3P/c1-36-18-15-23(16-19-36)39-22-8-6-21(7-9-22)29-20-26-27(14-17-33-32(26)35-29)34-28-4-3-5-30(38-2)31(28)40(37,24-10-11-24)25-12-13-25/h3-9,14,17,20,23-25H,10-13,15-16,18-19H2,1-2H3,(H2,33,34,35).
What are the key properties of N-(2-dicyclopropylphosphoryl-3-methoxyphenyl)-2-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine?
N-(2-dicyclopropylphosphoryl-3-methoxyphenyl)-2-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine has a molecular weight of 556.65 g/mol, XLogP of 6.77, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-dicyclopropylphosphoryl-3-methoxyphenyl)-2-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine is sourced from PubChem (CID 164564172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).