6-chloro-4-N-[3-(quinazolin-2-ylmethyl)cyclobutyl]pyrimidine-4,5-diamine;methyl 4-[5-amino-6-[[3-(quinazolin-2-ylmethyl)cyclobutyl]amino]pyrimidin-4-yl]benzoate;methyl 4-[9-[3-(quinazolin-2-ylmethyl)cyclobutyl]-8-(trifluoromethyl)purin-6-yl]benzoate

C69H62ClF3N18O4 — CID 158535928

IUPAC6-chloro-4-N-[3-(quinazolin-2-ylmethyl)cyclobutyl]pyrimidine-4,5-diamine;methyl 4-[5-amino-6-[[3-(quinazolin-2-ylmethyl)cyclobutyl]amino]pyrimidin-4-yl]benzoate;methyl 4-[9-[3-(quinazolin-2-ylmethyl)cyclobutyl]-8-(trifluoromethyl)purin-6-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ncnc(NC3CC(Cc4ncc5ccccc5n4)C3)c2N)cc1.COC(=O)c1ccc(-c2ncnc3c2nc(C(F)(F)F)n3C2CC(Cc3ncc4ccccc4n3)C2)cc1.Nc1c(Cl)ncnc1NC1CC(Cc2ncc3ccccc3n2)C1
InChIInChI=1S/C27H21F3N6O2.C25H24N6O2.C17H17ClN6/c1-38-25(37)17-8-6-16(7-9-17)22-23-24(33-14-32-22)36(26(35-23)27(28,29)30)19-10-15(11-19)12-21-31-13-18-4-2-3-5-20(18)34-21;1-33-25(32)17-8-6-16(7-9-17)23-22(26)24(29-14-28-23)30-19-10-15(11-19)12-21-27-13-18-4-2-3-5-20(18)31-21;18-16-15(19)17(22-9-21-16)23-12-5-10(6-12)7-14-20-8-11-3-1-2-4-13(11)24-14/h2-9,13-15,19H,10-12H2,1H3;2-9,13-15,19H,10-12,26H2,1H3,(H,28,29,30);1-4,8-10,12H,5-7,19H2,(H,21,22,23)
InChIKeyHNYFBDHGFSXQQA-UHFFFAOYSA-N
MW1299.82 g/mol
LogP12.41
Rot. Bonds15

About 6-chloro-4-N-[3-(quinazolin-2-ylmethyl)cyclobutyl]pyrimidine-4,5-diamine;methyl 4-[5-amino-6-[[3-(quinazolin-2-ylmethyl)cyclobutyl]amino]pyrimidin-4-yl]benzoate;methyl 4-[9-[3-(quinazolin-2-ylmethyl)cyclobutyl]-8-(trifluoromethyl)purin-6-yl]benzoate

6-chloro-4-N-[3-(quinazolin-2-ylmethyl)cyclobutyl]pyrimidine-4,5-diamine;methyl 4-[5-amino-6-[[3-(quinazolin-2-ylmethyl)cyclobutyl]amino]pyrimidin-4-yl]benzoate;methyl 4-[9-[3-(quinazolin-2-ylmethyl)cyclobutyl]-8-(trifluoromethyl)purin-6-yl]benzoate (PubChem CID 158535928) has the molecular formula C69H62ClF3N18O4 and a molecular weight of 1299.82 g/mol. Its IUPAC name is 6-chloro-4-N-[3-(quinazolin-2-ylmethyl)cyclobutyl]pyrimidine-4,5-diamine;methyl 4-[5-amino-6-[[3-(quinazolin-2-ylmethyl)cyclobutyl]amino]pyrimidin-4-yl]benzoate;methyl 4-[9-[3-(quinazolin-2-ylmethyl)cyclobutyl]-8-(trifluoromethyl)purin-6-yl]benzoate.

Molecular Properties

Compound Name6-chloro-4-N-[3-(quinazolin-2-ylmethyl)cyclobutyl]pyrimidine-4,5-diamine;methyl 4-[5-amino-6-[[3-(quinazolin-2-ylmethyl)cyclobutyl]amino]pyrimidin-4-yl]benzoate;methyl 4-[9-[3-(quinazolin-2-ylmethyl)cyclobutyl]-8-(trifluoromethyl)purin-6-yl]benzoate
PubChem CID158535928
Molecular FormulaC69H62ClF3N18O4
Molecular Weight1299.82 g/mol
Exact Mass1298.48
IUPAC Name6-chloro-4-N-[3-(quinazolin-2-ylmethyl)cyclobutyl]pyrimidine-4,5-diamine;methyl 4-[5-amino-6-[[3-(quinazolin-2-ylmethyl)cyclobutyl]amino]pyrimidin-4-yl]benzoate;methyl 4-[9-[3-(quinazolin-2-ylmethyl)cyclobutyl]-8-(trifluoromethyl)purin-6-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ncnc(NC3CC(Cc4ncc5ccccc5n4)C3)c2N)cc1.COC(=O)c1ccc(-c2ncnc3c2nc(C(F)(F)F)n3C2CC(Cc3ncc4ccccc4n3)C2)cc1.Nc1c(Cl)ncnc1NC1CC(Cc2ncc3ccccc3n2)C1
InChIInChI=1S/C27H21F3N6O2.C25H24N6O2.C17H17ClN6/c1-38-25(37)17-8-6-16(7-9-17)22-23-24(33-14-32-22)36(26(35-23)27(28,29)30)19-10-15(11-19)12-21-31-13-18-4-2-3-5-20(18)34-21;1-33-25(32)17-8-6-16(7-9-17)23-22(26)24(29-14-28-23)30-19-10-15(11-19)12-21-27-13-18-4-2-3-5-20(18)31-21;18-16-15(19)17(22-9-21-16)23-12-5-10(6-12)7-14-20-8-11-3-1-2-4-13(11)24-14/h2-9,13-15,19H,10-12H2,1H3;2-9,13-15,19H,10-12,26H2,1H3,(H,28,29,30);1-4,8-10,12H,5-7,19H2,(H,21,22,23)
InChIKeyHNYFBDHGFSXQQA-UHFFFAOYSA-N
XLogP12.41
TPSA301.20 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds15
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001299.82
LogP ≤ 512.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Analyze 6-chloro-4-N-[3-(quinazolin-2-ylmethyl)cyclobutyl]pyrimidine-4,5-diamine;methyl 4-[5-amino-6-[[3-(quinazolin-2-ylmethyl)cyclobutyl]amino]pyrimidin-4-yl]benzoate;methyl 4-[9-[3-(quinazolin-2-ylmethyl)cyclobutyl]-8-(trifluoromethyl)purin-6-yl]benzoate 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

methyl 4-(9-(trans-3-(quinazolin-2-ylamino)cyclobutyl)-8-(trifluoromethyl)-9H-purin-6-yl)benzoate
CID 71736888
(2,2,2-Trifluoroacetyl) 4-[8-morpholin-4-yl-2-(3-quinolin-2-ylcyclobutyl)imidazo[1,2-a]pyrazin-3-yl]benzoate
CID 117728199
Methyl 2-fluoro-4-[8-fluoro-3-[(quinolin-4-ylamino)methyl]imidazo[1,2-a]pyridin-6-yl]benzoate
CID 145612154
5-(3-Chloroanilino)-3-(ethylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid;5-(3-chloroanilino)-3-(2-methylpropyl)pyrimido[4,5-c]quinoline-8-carboxylic acid;3-(cyclopropylamino)-5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 158684406
5-(Cyclopropylamino)benzo[c][2,6]naphthyridine-8-carboxylic acid;methyl 5-(3-chloro-4-fluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylate;5-[3-(trifluoromethyl)anilino]benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 161789561
Methyl 4-[[[5-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]-2-pyridinyl]amino]methyl]-3-fluorobenzoate
CID 176268135
Methyl 4-[9-[3-(quinazolin-2-ylmethyl)cyclobutyl]-8-(trifluoromethyl)purin-6-yl]benzoate
CID 158535931
methyl 4-(9-(trans-3-(quinazolin-2-ylamino)cyclobutyl)-9H-purin-6-yl)benzoate
CID 71736889
ethyl 4-[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]quinazolin-4-yl]benzoate
CID 146633861
6-chloro-9-(oxan-2-yl)purine;ethyl 4-[2-[(1S)-1-aminopropyl]quinazolin-4-yl]benzoate;ethyl 4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinazolin-4-yl]benzoate;ethyl 4-[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]quinazolin-4-yl]benzoate
CID 157456448
1-[5-(3-Chloroanilino)benzo[c][2,6]naphthyridin-8-yl]ethanone;1-[5-(3,5-difluoroanilino)pyrimido[4,5-c]quinolin-8-yl]ethanone;1-[5-(3-fluoroanilino)pyrimido[4,5-c]quinolin-8-yl]ethanone;methyl 5-chloropyrimido[4,5-c]quinoline-8-carboxylate;5-(2-phenylethylamino)benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 157482182
ethyl 4-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carboxylate;ethyl 2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[(2R)-2-(5-fluoro-2-pyridinyl)propyl]pyrimidine-5-carboxylate;(1S)-1-(5-fluoro-2-pyridinyl)ethanamine
CID 158528990

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-N-[3-(quinazolin-2-ylmethyl)cyclobutyl]pyrimidine-4,5-diamine;methyl 4-[5-amino-6-[[3-(quinazolin-2-ylmethyl)cyclobutyl]amino]pyrimidin-4-yl]benzoate;methyl 4-[9-[3-(quinazolin-2-ylmethyl)cyclobutyl]-8-(trifluoromethyl)purin-6-yl]benzoate?
The IUPAC name of 6-chloro-4-N-[3-(quinazolin-2-ylmethyl)cyclobutyl]pyrimidine-4,5-diamine;methyl 4-[5-amino-6-[[3-(quinazolin-2-ylmethyl)cyclobutyl]amino]pyrimidin-4-yl]benzoate;methyl 4-[9-[3-(quinazolin-2-ylmethyl)cyclobutyl]-8-(trifluoromethyl)purin-6-yl]benzoate (CID 158535928) is 6-chloro-4-N-[3-(quinazolin-2-ylmethyl)cyclobutyl]pyrimidine-4,5-diamine;methyl 4-[5-amino-6-[[3-(quinazolin-2-ylmethyl)cyclobutyl]amino]pyrimidin-4-yl]benzoate;methyl 4-[9-[3-(quinazolin-2-ylmethyl)cyclobutyl]-8-(trifluoromethyl)purin-6-yl]benzoate.
What is the SMILES notation for 6-chloro-4-N-[3-(quinazolin-2-ylmethyl)cyclobutyl]pyrimidine-4,5-diamine;methyl 4-[5-amino-6-[[3-(quinazolin-2-ylmethyl)cyclobutyl]amino]pyrimidin-4-yl]benzoate;methyl 4-[9-[3-(quinazolin-2-ylmethyl)cyclobutyl]-8-(trifluoromethyl)purin-6-yl]benzoate?
The canonical SMILES for 6-chloro-4-N-[3-(quinazolin-2-ylmethyl)cyclobutyl]pyrimidine-4,5-diamine;methyl 4-[5-amino-6-[[3-(quinazolin-2-ylmethyl)cyclobutyl]amino]pyrimidin-4-yl]benzoate;methyl 4-[9-[3-(quinazolin-2-ylmethyl)cyclobutyl]-8-(trifluoromethyl)purin-6-yl]benzoate is COC(=O)c1ccc(-c2ncnc(NC3CC(Cc4ncc5ccccc5n4)C3)c2N)cc1.COC(=O)c1ccc(-c2ncnc3c2nc(C(F)(F)F)n3C2CC(Cc3ncc4ccccc4n3)C2)cc1.Nc1c(Cl)ncnc1NC1CC(Cc2ncc3ccccc3n2)C1.
What is the InChIKey of 6-chloro-4-N-[3-(quinazolin-2-ylmethyl)cyclobutyl]pyrimidine-4,5-diamine;methyl 4-[5-amino-6-[[3-(quinazolin-2-ylmethyl)cyclobutyl]amino]pyrimidin-4-yl]benzoate;methyl 4-[9-[3-(quinazolin-2-ylmethyl)cyclobutyl]-8-(trifluoromethyl)purin-6-yl]benzoate?
The InChIKey is HNYFBDHGFSXQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N6O2.C25H24N6O2.C17H17ClN6/c1-38-25(37)17-8-6-16(7-9-17)22-23-24(33-14-32-22)36(26(35-23)27(28,29)30)19-10-15(11-19)12-21-31-13-18-4-2-3-5-20(18)34-21;1-33-25(32)17-8-6-16(7-9-17)23-22(26)24(29-14-28-23)30-19-10-15(11-19)12-21-27-13-18-4-2-3-5-20(18)31-21;18-16-15(19)17(22-9-21-16)23-12-5-10(6-12)7-14-20-8-11-3-1-2-4-13(11)24-14/h2-9,13-15,19H,10-12H2,1H3;2-9,13-15,19H,10-12,26H2,1H3,(H,28,29,30);1-4,8-10,12H,5-7,19H2,(H,21,22,23).
What are the key properties of 6-chloro-4-N-[3-(quinazolin-2-ylmethyl)cyclobutyl]pyrimidine-4,5-diamine;methyl 4-[5-amino-6-[[3-(quinazolin-2-ylmethyl)cyclobutyl]amino]pyrimidin-4-yl]benzoate;methyl 4-[9-[3-(quinazolin-2-ylmethyl)cyclobutyl]-8-(trifluoromethyl)purin-6-yl]benzoate?
6-chloro-4-N-[3-(quinazolin-2-ylmethyl)cyclobutyl]pyrimidine-4,5-diamine;methyl 4-[5-amino-6-[[3-(quinazolin-2-ylmethyl)cyclobutyl]amino]pyrimidin-4-yl]benzoate;methyl 4-[9-[3-(quinazolin-2-ylmethyl)cyclobutyl]-8-(trifluoromethyl)purin-6-yl]benzoate has a molecular weight of 1299.82 g/mol, XLogP of 12.41, 15 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-N-[3-(quinazolin-2-ylmethyl)cyclobutyl]pyrimidine-4,5-diamine;methyl 4-[5-amino-6-[[3-(quinazolin-2-ylmethyl)cyclobutyl]amino]pyrimidin-4-yl]benzoate;methyl 4-[9-[3-(quinazolin-2-ylmethyl)cyclobutyl]-8-(trifluoromethyl)purin-6-yl]benzoate is sourced from PubChem (CID 158535928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).