2-N-[4-[3-(dimethylamino)cyclobutyl]oxy-3-methoxyphenyl]-4-N-(7-methylquinolin-3-yl)pyrimidine-2,4-diamine;molecular hydrogen

C27H34N6O2 — CID 176696830

IUPAC2-N-[4-[3-(dimethylamino)cyclobutyl]oxy-3-methoxyphenyl]-4-N-(7-methylquinolin-3-yl)pyrimidine-2,4-diamine;molecular hydrogen
SMILESCOc1cc(Nc2nccc(Nc3cnc4cc(C)ccc4c3)n2)ccc1OC1CC(N(C)C)C1.[H][H].[H][H]
InChIInChI=1S/C27H30N6O2.2H2/c1-17-5-6-18-12-20(16-29-23(18)11-17)30-26-9-10-28-27(32-26)31-19-7-8-24(25(13-19)34-4)35-22-14-21(15-22)33(2)3;;/h5-13,16,21-22H,14-15H2,1-4H3,(H2,28,30,31,32);2*1H
InChIKeyHGXXNOVHLWWINC-UHFFFAOYSA-N
MW474.61 g/mol
LogP5.79
Rot. Bonds8

About 2-N-[4-[3-(dimethylamino)cyclobutyl]oxy-3-methoxyphenyl]-4-N-(7-methylquinolin-3-yl)pyrimidine-2,4-diamine;molecular hydrogen

2-N-[4-[3-(dimethylamino)cyclobutyl]oxy-3-methoxyphenyl]-4-N-(7-methylquinolin-3-yl)pyrimidine-2,4-diamine;molecular hydrogen (PubChem CID 176696830) has the molecular formula C27H34N6O2 and a molecular weight of 474.61 g/mol. Its IUPAC name is 2-N-[4-[3-(dimethylamino)cyclobutyl]oxy-3-methoxyphenyl]-4-N-(7-methylquinolin-3-yl)pyrimidine-2,4-diamine;molecular hydrogen.

Molecular Properties

Compound Name2-N-[4-[3-(dimethylamino)cyclobutyl]oxy-3-methoxyphenyl]-4-N-(7-methylquinolin-3-yl)pyrimidine-2,4-diamine;molecular hydrogen
PubChem CID176696830
Molecular FormulaC27H34N6O2
Molecular Weight474.61 g/mol
Exact Mass474.27
IUPAC Name2-N-[4-[3-(dimethylamino)cyclobutyl]oxy-3-methoxyphenyl]-4-N-(7-methylquinolin-3-yl)pyrimidine-2,4-diamine;molecular hydrogen
SMILESCOc1cc(Nc2nccc(Nc3cnc4cc(C)ccc4c3)n2)ccc1OC1CC(N(C)C)C1.[H][H].[H][H]
InChIInChI=1S/C27H30N6O2.2H2/c1-17-5-6-18-12-20(16-29-23(18)11-17)30-26-9-10-28-27(32-26)31-19-7-8-24(25(13-19)34-4)35-22-14-21(15-22)33(2)3;;/h5-13,16,21-22H,14-15H2,1-4H3,(H2,28,30,31,32);2*1H
InChIKeyHGXXNOVHLWWINC-UHFFFAOYSA-N
XLogP5.79
TPSA84.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.61
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-N-[4-[3-(dimethylamino)cyclobutyl]oxy-3-methoxyphenyl]-4-N-(7-methylquinolin-3-yl)pyrimidine-2,4-diamine;molecular hydrogen 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

2-N-[4-[3-(dimethylamino)cyclobutyl]oxy-3-methoxyphenyl]-4-N-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidine-2,4-diamine;molecular hydrogen
CID 176696620
N,N-dimethylcyclohexanamine;2-methoxy-4-[[4-(quinolin-3-ylamino)pyrimidin-2-yl]amino]phenol;molecular hydrogen
CID 176696828
3-[[2-[4-[3-(dimethylamino)cyclobutyl]oxy-3-methoxyanilino]pyrimidin-4-yl]amino]-1-[[[3-[2-methoxy-4-[[4-[(8-methyl-1,6-naphthyridin-3-yl)amino]pyrimidin-2-yl]amino]phenoxy]cyclobutyl]-methylamino]methyl]pyridin-1-ium-2-carboxamide
CID 176696815
2-N-(3-fluoro-4-methoxyphenyl)-4-N-quinolin-3-ylpyrimidine-2,4-diamine
CID 20826934
2-N-(3,4-dimethoxyphenyl)-4-N-quinolin-6-ylpyrimidine-2,4-diamine
CID 10133924
N,N-dimethylcyclobutanamine;molecular hydrogen;4-[[4-(quinolin-3-ylamino)pyrimidin-2-yl]amino]-2-(trifluoromethyl)phenol
CID 176696423
4-N-(7-chloroquinolin-3-yl)-2-N-[4-[3-(dimethylamino)-3-methoxycyclobutyl]oxyphenyl]pyrimidine-2,4-diamine
CID 176761167
2-N-(3-chloro-4-methoxyphenyl)-4-N-(2-methoxy-5-methylphenyl)pyrimidine-2,4-diamine
CID 112904304
2-N-(5,6-dimethoxy-3-pyridinyl)-4-N-(7-fluoro-1,5-naphthyridin-3-yl)pyrimidine-2,4-diamine
CID 176696480
4-N-(6-bromoquinolin-3-yl)-2-N-[4-[(1S,3S,4S)-4-(dimethylamino)-3-methoxycyclohexyl]oxyphenyl]pyrimidine-2,4-diamine
CID 176761222
2-N-(3-chlorophenyl)-4-N-(3,4-dimethoxyphenyl)pyrimidine-2,4-diamine
CID 112903721
4-N-(3-chloro-4-methoxyphenyl)-2-N-(2,4-dimethylphenyl)pyrimidine-2,4-diamine
CID 112902465

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-[3-(dimethylamino)cyclobutyl]oxy-3-methoxyphenyl]-4-N-(7-methylquinolin-3-yl)pyrimidine-2,4-diamine;molecular hydrogen?
The IUPAC name of 2-N-[4-[3-(dimethylamino)cyclobutyl]oxy-3-methoxyphenyl]-4-N-(7-methylquinolin-3-yl)pyrimidine-2,4-diamine;molecular hydrogen (CID 176696830) is 2-N-[4-[3-(dimethylamino)cyclobutyl]oxy-3-methoxyphenyl]-4-N-(7-methylquinolin-3-yl)pyrimidine-2,4-diamine;molecular hydrogen.
What is the SMILES notation for 2-N-[4-[3-(dimethylamino)cyclobutyl]oxy-3-methoxyphenyl]-4-N-(7-methylquinolin-3-yl)pyrimidine-2,4-diamine;molecular hydrogen?
The canonical SMILES for 2-N-[4-[3-(dimethylamino)cyclobutyl]oxy-3-methoxyphenyl]-4-N-(7-methylquinolin-3-yl)pyrimidine-2,4-diamine;molecular hydrogen is COc1cc(Nc2nccc(Nc3cnc4cc(C)ccc4c3)n2)ccc1OC1CC(N(C)C)C1.[H][H].[H][H].
What is the InChIKey of 2-N-[4-[3-(dimethylamino)cyclobutyl]oxy-3-methoxyphenyl]-4-N-(7-methylquinolin-3-yl)pyrimidine-2,4-diamine;molecular hydrogen?
The InChIKey is HGXXNOVHLWWINC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O2.2H2/c1-17-5-6-18-12-20(16-29-23(18)11-17)30-26-9-10-28-27(32-26)31-19-7-8-24(25(13-19)34-4)35-22-14-21(15-22)33(2)3;;/h5-13,16,21-22H,14-15H2,1-4H3,(H2,28,30,31,32);2*1H.
What are the key properties of 2-N-[4-[3-(dimethylamino)cyclobutyl]oxy-3-methoxyphenyl]-4-N-(7-methylquinolin-3-yl)pyrimidine-2,4-diamine;molecular hydrogen?
2-N-[4-[3-(dimethylamino)cyclobutyl]oxy-3-methoxyphenyl]-4-N-(7-methylquinolin-3-yl)pyrimidine-2,4-diamine;molecular hydrogen has a molecular weight of 474.61 g/mol, XLogP of 5.79, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-[3-(dimethylamino)cyclobutyl]oxy-3-methoxyphenyl]-4-N-(7-methylquinolin-3-yl)pyrimidine-2,4-diamine;molecular hydrogen is sourced from PubChem (CID 176696830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).