[4-[(4-aminocyclohexyl)amino]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinolin-3-yl]-cyclopropylmethanone

C26H27N5O — CID 66716140

IUPAC[4-[(4-aminocyclohexyl)amino]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinolin-3-yl]-cyclopropylmethanone
SMILESNC1CCC(Nc2c(C(=O)C3CC3)cnc3ccc(-c4cnc5[nH]ccc5c4)cc23)CC1
InChIInChI=1S/C26H27N5O/c27-19-4-6-20(7-5-19)31-24-21-12-16(18-11-17-9-10-28-26(17)30-13-18)3-8-23(21)29-14-22(24)25(32)15-1-2-15/h3,8-15,19-20H,1-2,4-7,27H2,(H,28,30)(H,29,31)
InChIKeyZTRDNCKUHBTKDB-UHFFFAOYSA-N
MW425.54 g/mol
LogP5.05
Rot. Bonds5

About [4-[(4-aminocyclohexyl)amino]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinolin-3-yl]-cyclopropylmethanone

[4-[(4-aminocyclohexyl)amino]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinolin-3-yl]-cyclopropylmethanone (PubChem CID 66716140) has the molecular formula C26H27N5O and a molecular weight of 425.54 g/mol. Its IUPAC name is [4-[(4-aminocyclohexyl)amino]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinolin-3-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[4-[(4-aminocyclohexyl)amino]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinolin-3-yl]-cyclopropylmethanone
PubChem CID66716140
Molecular FormulaC26H27N5O
Molecular Weight425.54 g/mol
Exact Mass425.22
IUPAC Name[4-[(4-aminocyclohexyl)amino]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinolin-3-yl]-cyclopropylmethanone
SMILESNC1CCC(Nc2c(C(=O)C3CC3)cnc3ccc(-c4cnc5[nH]ccc5c4)cc23)CC1
InChIInChI=1S/C26H27N5O/c27-19-4-6-20(7-5-19)31-24-21-12-16(18-11-17-9-10-28-26(17)30-13-18)3-8-23(21)29-14-22(24)25(32)15-1-2-15/h3,8-15,19-20H,1-2,4-7,27H2,(H,28,30)(H,29,31)
InChIKeyZTRDNCKUHBTKDB-UHFFFAOYSA-N
XLogP5.05
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.54
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [4-[(4-aminocyclohexyl)amino]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinolin-3-yl]-cyclopropylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[(4-aminocyclohexyl)amino]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinolin-3-yl]-cyclopropylmethanone?
The IUPAC name of [4-[(4-aminocyclohexyl)amino]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinolin-3-yl]-cyclopropylmethanone (CID 66716140) is [4-[(4-aminocyclohexyl)amino]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinolin-3-yl]-cyclopropylmethanone.
What is the SMILES notation for [4-[(4-aminocyclohexyl)amino]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinolin-3-yl]-cyclopropylmethanone?
The canonical SMILES for [4-[(4-aminocyclohexyl)amino]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinolin-3-yl]-cyclopropylmethanone is NC1CCC(Nc2c(C(=O)C3CC3)cnc3ccc(-c4cnc5[nH]ccc5c4)cc23)CC1.
What is the InChIKey of [4-[(4-aminocyclohexyl)amino]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinolin-3-yl]-cyclopropylmethanone?
The InChIKey is ZTRDNCKUHBTKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O/c27-19-4-6-20(7-5-19)31-24-21-12-16(18-11-17-9-10-28-26(17)30-13-18)3-8-23(21)29-14-22(24)25(32)15-1-2-15/h3,8-15,19-20H,1-2,4-7,27H2,(H,28,30)(H,29,31).
What are the key properties of [4-[(4-aminocyclohexyl)amino]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinolin-3-yl]-cyclopropylmethanone?
[4-[(4-aminocyclohexyl)amino]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinolin-3-yl]-cyclopropylmethanone has a molecular weight of 425.54 g/mol, XLogP of 5.05, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-aminocyclohexyl)amino]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinolin-3-yl]-cyclopropylmethanone is sourced from PubChem (CID 66716140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).