[4-[(4-aminocyclohexyl)amino]-6-(2-chloro-4-pyridinyl)quinolin-3-yl]-cyclopropylmethanone

C24H25ClN4O — CID 87121152

IUPAC[4-[(4-aminocyclohexyl)amino]-6-(2-chloro-4-pyridinyl)quinolin-3-yl]-cyclopropylmethanone
SMILESNC1CCC(Nc2c(C(=O)C3CC3)cnc3ccc(-c4ccnc(Cl)c4)cc23)CC1
InChIInChI=1S/C24H25ClN4O/c25-22-12-16(9-10-27-22)15-3-8-21-19(11-15)23(29-18-6-4-17(26)5-7-18)20(13-28-21)24(30)14-1-2-14/h3,8-14,17-18H,1-2,4-7,26H2,(H,28,29)
InChIKeyWWDLPBCFVRXINI-UHFFFAOYSA-N
MW420.94 g/mol
LogP5.22
Rot. Bonds5

About [4-[(4-aminocyclohexyl)amino]-6-(2-chloro-4-pyridinyl)quinolin-3-yl]-cyclopropylmethanone

[4-[(4-aminocyclohexyl)amino]-6-(2-chloro-4-pyridinyl)quinolin-3-yl]-cyclopropylmethanone (PubChem CID 87121152) has the molecular formula C24H25ClN4O and a molecular weight of 420.94 g/mol. Its IUPAC name is [4-[(4-aminocyclohexyl)amino]-6-(2-chloro-4-pyridinyl)quinolin-3-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[4-[(4-aminocyclohexyl)amino]-6-(2-chloro-4-pyridinyl)quinolin-3-yl]-cyclopropylmethanone
PubChem CID87121152
Molecular FormulaC24H25ClN4O
Molecular Weight420.94 g/mol
Exact Mass420.17
IUPAC Name[4-[(4-aminocyclohexyl)amino]-6-(2-chloro-4-pyridinyl)quinolin-3-yl]-cyclopropylmethanone
SMILESNC1CCC(Nc2c(C(=O)C3CC3)cnc3ccc(-c4ccnc(Cl)c4)cc23)CC1
InChIInChI=1S/C24H25ClN4O/c25-22-12-16(9-10-27-22)15-3-8-21-19(11-15)23(29-18-6-4-17(26)5-7-18)20(13-28-21)24(30)14-1-2-14/h3,8-14,17-18H,1-2,4-7,26H2,(H,28,29)
InChIKeyWWDLPBCFVRXINI-UHFFFAOYSA-N
XLogP5.22
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.94
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(4-aminocyclohexyl)amino]-6-(2-chloro-4-pyridinyl)quinolin-3-yl]-cyclopropylmethanone?
The IUPAC name of [4-[(4-aminocyclohexyl)amino]-6-(2-chloro-4-pyridinyl)quinolin-3-yl]-cyclopropylmethanone (CID 87121152) is [4-[(4-aminocyclohexyl)amino]-6-(2-chloro-4-pyridinyl)quinolin-3-yl]-cyclopropylmethanone.
What is the SMILES notation for [4-[(4-aminocyclohexyl)amino]-6-(2-chloro-4-pyridinyl)quinolin-3-yl]-cyclopropylmethanone?
The canonical SMILES for [4-[(4-aminocyclohexyl)amino]-6-(2-chloro-4-pyridinyl)quinolin-3-yl]-cyclopropylmethanone is NC1CCC(Nc2c(C(=O)C3CC3)cnc3ccc(-c4ccnc(Cl)c4)cc23)CC1.
What is the InChIKey of [4-[(4-aminocyclohexyl)amino]-6-(2-chloro-4-pyridinyl)quinolin-3-yl]-cyclopropylmethanone?
The InChIKey is WWDLPBCFVRXINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O/c25-22-12-16(9-10-27-22)15-3-8-21-19(11-15)23(29-18-6-4-17(26)5-7-18)20(13-28-21)24(30)14-1-2-14/h3,8-14,17-18H,1-2,4-7,26H2,(H,28,29).
What are the key properties of [4-[(4-aminocyclohexyl)amino]-6-(2-chloro-4-pyridinyl)quinolin-3-yl]-cyclopropylmethanone?
[4-[(4-aminocyclohexyl)amino]-6-(2-chloro-4-pyridinyl)quinolin-3-yl]-cyclopropylmethanone has a molecular weight of 420.94 g/mol, XLogP of 5.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-aminocyclohexyl)amino]-6-(2-chloro-4-pyridinyl)quinolin-3-yl]-cyclopropylmethanone is sourced from PubChem (CID 87121152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).