4-chloro-7-[2-(oxan-2-yl)pyrazol-3-yl]quinolin-2-amine;methane;7-(1H-pyrazol-5-yl)-4-N-(pyrimidin-2-ylmethyl)quinoline-2,4-diamine;pyrimidin-2-ylmethanamine

C40H43ClN14O — CID 161438431

IUPAC4-chloro-7-[2-(oxan-2-yl)pyrazol-3-yl]quinolin-2-amine;methane;7-(1H-pyrazol-5-yl)-4-N-(pyrimidin-2-ylmethyl)quinoline-2,4-diamine;pyrimidin-2-ylmethanamine
SMILESC.NCc1ncccn1.Nc1cc(Cl)c2ccc(-c3ccnn3C3CCCCO3)cc2n1.Nc1cc(NCc2ncccn2)c2ccc(-c3ccn[nH]3)cc2n1
InChIInChI=1S/C17H17ClN4O.C17H15N7.C5H7N3.CH4/c18-13-10-16(19)21-14-9-11(4-5-12(13)14)15-6-7-20-22(15)17-3-1-2-8-23-17;18-16-9-14(21-10-17-19-5-1-6-20-17)12-3-2-11(8-15(12)23-16)13-4-7-22-24-13;6-4-5-7-2-1-3-8-5;/h4-7,9-10,17H,1-3,8H2,(H2,19,21);1-9H,10H2,(H,22,24)(H3,18,21,23);1-3H,4,6H2;1H4
InChIKeyVYYIVHAWUMBHHA-UHFFFAOYSA-N
MW771.33 g/mol
LogP7.21
Rot. Bonds7

About 4-chloro-7-[2-(oxan-2-yl)pyrazol-3-yl]quinolin-2-amine;methane;7-(1H-pyrazol-5-yl)-4-N-(pyrimidin-2-ylmethyl)quinoline-2,4-diamine;pyrimidin-2-ylmethanamine

4-chloro-7-[2-(oxan-2-yl)pyrazol-3-yl]quinolin-2-amine;methane;7-(1H-pyrazol-5-yl)-4-N-(pyrimidin-2-ylmethyl)quinoline-2,4-diamine;pyrimidin-2-ylmethanamine (PubChem CID 161438431) has the molecular formula C40H43ClN14O and a molecular weight of 771.33 g/mol. Its IUPAC name is 4-chloro-7-[2-(oxan-2-yl)pyrazol-3-yl]quinolin-2-amine;methane;7-(1H-pyrazol-5-yl)-4-N-(pyrimidin-2-ylmethyl)quinoline-2,4-diamine;pyrimidin-2-ylmethanamine.

Molecular Properties

Compound Name4-chloro-7-[2-(oxan-2-yl)pyrazol-3-yl]quinolin-2-amine;methane;7-(1H-pyrazol-5-yl)-4-N-(pyrimidin-2-ylmethyl)quinoline-2,4-diamine;pyrimidin-2-ylmethanamine
PubChem CID161438431
Molecular FormulaC40H43ClN14O
Molecular Weight771.33 g/mol
Exact Mass770.34
IUPAC Name4-chloro-7-[2-(oxan-2-yl)pyrazol-3-yl]quinolin-2-amine;methane;7-(1H-pyrazol-5-yl)-4-N-(pyrimidin-2-ylmethyl)quinoline-2,4-diamine;pyrimidin-2-ylmethanamine
SMILESC.NCc1ncccn1.Nc1cc(Cl)c2ccc(-c3ccnn3C3CCCCO3)cc2n1.Nc1cc(NCc2ncccn2)c2ccc(-c3ccn[nH]3)cc2n1
InChIInChI=1S/C17H17ClN4O.C17H15N7.C5H7N3.CH4/c18-13-10-16(19)21-14-9-11(4-5-12(13)14)15-6-7-20-22(15)17-3-1-2-8-23-17;18-16-9-14(21-10-17-19-5-1-6-20-17)12-3-2-11(8-15(12)23-16)13-4-7-22-24-13;6-4-5-7-2-1-3-8-5;/h4-7,9-10,17H,1-3,8H2,(H2,19,21);1-9H,10H2,(H,22,24)(H3,18,21,23);1-3H,4,6H2;1H4
InChIKeyVYYIVHAWUMBHHA-UHFFFAOYSA-N
XLogP7.21
TPSA223.16 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500771.33
LogP ≤ 57.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Analyze 4-chloro-7-[2-(oxan-2-yl)pyrazol-3-yl]quinolin-2-amine;methane;7-(1H-pyrazol-5-yl)-4-N-(pyrimidin-2-ylmethyl)quinoline-2,4-diamine;pyrimidin-2-ylmethanamine with MolForge

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Related Compounds

N-[5-methyl-1-(oxan-4-yl)pyrazol-4-yl]-7-(1H-pyrazol-5-yl)quinazolin-2-amine
CID 166631125
6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)-4-[(2S)-2-methylpiperazin-1-yl]-2-(2-pyrimidin-2-ylethoxy)quinazoline
CID 131973565
6-chloro-4-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-8-fluoro-7-(6-methyl-1H-indazol-7-yl)-2-(2-pyrimidin-2-ylethoxy)quinazoline
CID 131973568
6-chloro-4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-8-fluoro-7-(6-methyl-1H-indazol-7-yl)-2-(2-pyrimidin-2-ylethoxy)quinazoline
CID 131973685
6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)-4-piperazin-1-yl-2-(2-pyrimidin-2-ylethoxy)quinazoline
CID 145378232
6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)-4-(3-methylpiperazin-1-yl)-2-(2-pyrimidin-2-ylethoxy)quinazoline
CID 145378254
6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)-4-(2-methylpiperazin-1-yl)-2-(2-pyrimidin-2-ylethoxy)quinazoline
CID 145378258
1-[7-(6-chloro-1H-indazol-4-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-N-methylpiperidin-3-amine
CID 177330251
4-[3-(3-pyridazin-3-ylpyrazin-2-yl)quinolin-2-yl]-2-[2-[2-(4-pyridin-2-yl-1H-pyrazol-5-yl)pyrimidin-4-yl]-1H-pyrrol-3-yl]quinazoline
CID 57068567
N-(5-chloro-3-(2-methyl-9-(tetrahydro-2H-pyran-2-yl)-9H-purin-6-yl)pyridin-2-yl)-1-(tetrahydro-2H-pyran-2-yl)-1H-indazol-4-amine
CID 59548169
Chloro-4-piperazin-1-yl-8-(1H-pyrazol-3-yl)-2-pyridin-4-yl-pyrido[3,4-d]pyrimidine
CID 86716661
N-(4-chlorophenyl)-6-[1-[3-(4-methylpiperazin-1-yl)propyl]indazol-6-yl]-2-morpholin-4-ylpyrimidin-4-amine
CID 121272274

Frequently Asked Questions

What is the IUPAC name of 4-chloro-7-[2-(oxan-2-yl)pyrazol-3-yl]quinolin-2-amine;methane;7-(1H-pyrazol-5-yl)-4-N-(pyrimidin-2-ylmethyl)quinoline-2,4-diamine;pyrimidin-2-ylmethanamine?
The IUPAC name of 4-chloro-7-[2-(oxan-2-yl)pyrazol-3-yl]quinolin-2-amine;methane;7-(1H-pyrazol-5-yl)-4-N-(pyrimidin-2-ylmethyl)quinoline-2,4-diamine;pyrimidin-2-ylmethanamine (CID 161438431) is 4-chloro-7-[2-(oxan-2-yl)pyrazol-3-yl]quinolin-2-amine;methane;7-(1H-pyrazol-5-yl)-4-N-(pyrimidin-2-ylmethyl)quinoline-2,4-diamine;pyrimidin-2-ylmethanamine.
What is the SMILES notation for 4-chloro-7-[2-(oxan-2-yl)pyrazol-3-yl]quinolin-2-amine;methane;7-(1H-pyrazol-5-yl)-4-N-(pyrimidin-2-ylmethyl)quinoline-2,4-diamine;pyrimidin-2-ylmethanamine?
The canonical SMILES for 4-chloro-7-[2-(oxan-2-yl)pyrazol-3-yl]quinolin-2-amine;methane;7-(1H-pyrazol-5-yl)-4-N-(pyrimidin-2-ylmethyl)quinoline-2,4-diamine;pyrimidin-2-ylmethanamine is C.NCc1ncccn1.Nc1cc(Cl)c2ccc(-c3ccnn3C3CCCCO3)cc2n1.Nc1cc(NCc2ncccn2)c2ccc(-c3ccn[nH]3)cc2n1.
What is the InChIKey of 4-chloro-7-[2-(oxan-2-yl)pyrazol-3-yl]quinolin-2-amine;methane;7-(1H-pyrazol-5-yl)-4-N-(pyrimidin-2-ylmethyl)quinoline-2,4-diamine;pyrimidin-2-ylmethanamine?
The InChIKey is VYYIVHAWUMBHHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O.C17H15N7.C5H7N3.CH4/c18-13-10-16(19)21-14-9-11(4-5-12(13)14)15-6-7-20-22(15)17-3-1-2-8-23-17;18-16-9-14(21-10-17-19-5-1-6-20-17)12-3-2-11(8-15(12)23-16)13-4-7-22-24-13;6-4-5-7-2-1-3-8-5;/h4-7,9-10,17H,1-3,8H2,(H2,19,21);1-9H,10H2,(H,22,24)(H3,18,21,23);1-3H,4,6H2;1H4.
What are the key properties of 4-chloro-7-[2-(oxan-2-yl)pyrazol-3-yl]quinolin-2-amine;methane;7-(1H-pyrazol-5-yl)-4-N-(pyrimidin-2-ylmethyl)quinoline-2,4-diamine;pyrimidin-2-ylmethanamine?
4-chloro-7-[2-(oxan-2-yl)pyrazol-3-yl]quinolin-2-amine;methane;7-(1H-pyrazol-5-yl)-4-N-(pyrimidin-2-ylmethyl)quinoline-2,4-diamine;pyrimidin-2-ylmethanamine has a molecular weight of 771.33 g/mol, XLogP of 7.21, 7 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-7-[2-(oxan-2-yl)pyrazol-3-yl]quinolin-2-amine;methane;7-(1H-pyrazol-5-yl)-4-N-(pyrimidin-2-ylmethyl)quinoline-2,4-diamine;pyrimidin-2-ylmethanamine is sourced from PubChem (CID 161438431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).