acetic acid;2-chloro-N-cyclopropyl-5-methylpyrimidin-4-amine;4-N-cyclopropyl-5-methyl-2-N-quinolin-5-ylpyrimidine-2,4-diamine;quinolin-5-amine

C36H39ClN10O2 — CID 158547236

IUPACacetic acid;2-chloro-N-cyclopropyl-5-methylpyrimidin-4-amine;4-N-cyclopropyl-5-methyl-2-N-quinolin-5-ylpyrimidine-2,4-diamine;quinolin-5-amine
SMILESCC(=O)O.Cc1cnc(Cl)nc1NC1CC1.Cc1cnc(Nc2cccc3ncccc23)nc1NC1CC1.Nc1cccc2ncccc12
InChIInChI=1S/C17H17N5.C9H8N2.C8H10ClN3.C2H4O2/c1-11-10-19-17(22-16(11)20-12-7-8-12)21-15-6-2-5-14-13(15)4-3-9-18-14;10-8-4-1-5-9-7(8)3-2-6-11-9;1-5-4-10-8(9)12-7(5)11-6-2-3-6;1-2(3)4/h2-6,9-10,12H,7-8H2,1H3,(H2,19,20,21,22);1-6H,10H2;4,6H,2-3H2,1H3,(H,10,11,12);1H3,(H,3,4)
InChIKeyQTLJPBMFJHTMOE-UHFFFAOYSA-N
MW679.23 g/mol
LogP7.57
Rot. Bonds6

About acetic acid;2-chloro-N-cyclopropyl-5-methylpyrimidin-4-amine;4-N-cyclopropyl-5-methyl-2-N-quinolin-5-ylpyrimidine-2,4-diamine;quinolin-5-amine

acetic acid;2-chloro-N-cyclopropyl-5-methylpyrimidin-4-amine;4-N-cyclopropyl-5-methyl-2-N-quinolin-5-ylpyrimidine-2,4-diamine;quinolin-5-amine (PubChem CID 158547236) has the molecular formula C36H39ClN10O2 and a molecular weight of 679.23 g/mol. Its IUPAC name is acetic acid;2-chloro-N-cyclopropyl-5-methylpyrimidin-4-amine;4-N-cyclopropyl-5-methyl-2-N-quinolin-5-ylpyrimidine-2,4-diamine;quinolin-5-amine.

Molecular Properties

Compound Nameacetic acid;2-chloro-N-cyclopropyl-5-methylpyrimidin-4-amine;4-N-cyclopropyl-5-methyl-2-N-quinolin-5-ylpyrimidine-2,4-diamine;quinolin-5-amine
PubChem CID158547236
Molecular FormulaC36H39ClN10O2
Molecular Weight679.23 g/mol
Exact Mass678.29
IUPAC Nameacetic acid;2-chloro-N-cyclopropyl-5-methylpyrimidin-4-amine;4-N-cyclopropyl-5-methyl-2-N-quinolin-5-ylpyrimidine-2,4-diamine;quinolin-5-amine
SMILESCC(=O)O.Cc1cnc(Cl)nc1NC1CC1.Cc1cnc(Nc2cccc3ncccc23)nc1NC1CC1.Nc1cccc2ncccc12
InChIInChI=1S/C17H17N5.C9H8N2.C8H10ClN3.C2H4O2/c1-11-10-19-17(22-16(11)20-12-7-8-12)21-15-6-2-5-14-13(15)4-3-9-18-14;10-8-4-1-5-9-7(8)3-2-6-11-9;1-5-4-10-8(9)12-7(5)11-6-2-3-6;1-2(3)4/h2-6,9-10,12H,7-8H2,1H3,(H2,19,20,21,22);1-6H,10H2;4,6H,2-3H2,1H3,(H,10,11,12);1H3,(H,3,4)
InChIKeyQTLJPBMFJHTMOE-UHFFFAOYSA-N
XLogP7.57
TPSA176.75 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500679.23
LogP ≤ 57.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze acetic acid;2-chloro-N-cyclopropyl-5-methylpyrimidin-4-amine;4-N-cyclopropyl-5-methyl-2-N-quinolin-5-ylpyrimidine-2,4-diamine;quinolin-5-amine with MolForge

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

Launch Full Analysis

Related Compounds

Sri-9439
CID 446752
N-(6-{6H,7H,8H,9H-cyclohexa[b]1,8-naphthyridin-5-ylamino}hexyl)-6H,7H,8H,9H-cyclohexa[b]1,8-naphthyridin-5-amine
CID 23644778
N-(7-{6H,7H,8H,9H-cyclohexa[b]1,8-naphthyridin-5-ylamino}heptyl)-6H,7H,8H,9H-cyclohexa[b]1,8-naphthyridin-5-amine
CID 23644779
N-(8-{6H,7H,8H,9H-cyclohexa[b]1,8-naphthyridin-5-ylamino}octyl)-6H,7H,8H,9H-cyclohexa[b]1,8-naphthyridin-5-amine
CID 23644780
1-[4-Methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-quinolin-5-ylurea
CID 44395723
(2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-pyridin-3-ylquinazolin-4-yl)amino]butanoic acid
CID 139463938
(2S)-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-pyridin-3-ylquinazolin-4-yl)amino]butanoic acid
CID 139464144
(Phenylethyl)(2-(3-pyridyl)quinazolin-4-yl)amine, chloride
CID 2908915
2-[4-[5-[4-(Pyrazin-2-ylamino)quinolin-7-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid
CID 155552850
N-(1-benzylpiperidin-4-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)quinazolin-4-amine
CID 71571139
US10167270, Example 108
CID 124168206
(2S)-4-[cyclopropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid
CID 139464240

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-chloro-N-cyclopropyl-5-methylpyrimidin-4-amine;4-N-cyclopropyl-5-methyl-2-N-quinolin-5-ylpyrimidine-2,4-diamine;quinolin-5-amine?
The IUPAC name of acetic acid;2-chloro-N-cyclopropyl-5-methylpyrimidin-4-amine;4-N-cyclopropyl-5-methyl-2-N-quinolin-5-ylpyrimidine-2,4-diamine;quinolin-5-amine (CID 158547236) is acetic acid;2-chloro-N-cyclopropyl-5-methylpyrimidin-4-amine;4-N-cyclopropyl-5-methyl-2-N-quinolin-5-ylpyrimidine-2,4-diamine;quinolin-5-amine.
What is the SMILES notation for acetic acid;2-chloro-N-cyclopropyl-5-methylpyrimidin-4-amine;4-N-cyclopropyl-5-methyl-2-N-quinolin-5-ylpyrimidine-2,4-diamine;quinolin-5-amine?
The canonical SMILES for acetic acid;2-chloro-N-cyclopropyl-5-methylpyrimidin-4-amine;4-N-cyclopropyl-5-methyl-2-N-quinolin-5-ylpyrimidine-2,4-diamine;quinolin-5-amine is CC(=O)O.Cc1cnc(Cl)nc1NC1CC1.Cc1cnc(Nc2cccc3ncccc23)nc1NC1CC1.Nc1cccc2ncccc12.
What is the InChIKey of acetic acid;2-chloro-N-cyclopropyl-5-methylpyrimidin-4-amine;4-N-cyclopropyl-5-methyl-2-N-quinolin-5-ylpyrimidine-2,4-diamine;quinolin-5-amine?
The InChIKey is QTLJPBMFJHTMOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5.C9H8N2.C8H10ClN3.C2H4O2/c1-11-10-19-17(22-16(11)20-12-7-8-12)21-15-6-2-5-14-13(15)4-3-9-18-14;10-8-4-1-5-9-7(8)3-2-6-11-9;1-5-4-10-8(9)12-7(5)11-6-2-3-6;1-2(3)4/h2-6,9-10,12H,7-8H2,1H3,(H2,19,20,21,22);1-6H,10H2;4,6H,2-3H2,1H3,(H,10,11,12);1H3,(H,3,4).
What are the key properties of acetic acid;2-chloro-N-cyclopropyl-5-methylpyrimidin-4-amine;4-N-cyclopropyl-5-methyl-2-N-quinolin-5-ylpyrimidine-2,4-diamine;quinolin-5-amine?
acetic acid;2-chloro-N-cyclopropyl-5-methylpyrimidin-4-amine;4-N-cyclopropyl-5-methyl-2-N-quinolin-5-ylpyrimidine-2,4-diamine;quinolin-5-amine has a molecular weight of 679.23 g/mol, XLogP of 7.57, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-chloro-N-cyclopropyl-5-methylpyrimidin-4-amine;4-N-cyclopropyl-5-methyl-2-N-quinolin-5-ylpyrimidine-2,4-diamine;quinolin-5-amine is sourced from PubChem (CID 158547236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).