(8R)-2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-N,4-N-dimethyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine

C26H26ClFN6O — CID 58075797

IUPAC(8R)-2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-N,4-N-dimethyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine
SMILESCOc1cc(Nc2nc3c(c(N(C)C)n2)CCC[C@@H]3c2ccc(F)cc2)ccc1-n1cnc(Cl)c1
InChIInChI=1S/C26H26ClFN6O/c1-33(2)25-20-6-4-5-19(16-7-9-17(28)10-8-16)24(20)31-26(32-25)30-18-11-12-21(22(13-18)35-3)34-14-23(27)29-15-34/h7-15,19H,4-6H2,1-3H3,(H,30,31,32)/t19-/m1/s1
InChIKeyDUXPUNAPQGCUNB-LJQANCHMSA-N
MW492.99 g/mol
LogP5.74
Rot. Bonds6

About (8R)-2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-N,4-N-dimethyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine

(8R)-2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-N,4-N-dimethyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine (PubChem CID 58075797) has the molecular formula C26H26ClFN6O and a molecular weight of 492.99 g/mol. Its IUPAC name is (8R)-2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-N,4-N-dimethyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine.

Molecular Properties

Compound Name(8R)-2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-N,4-N-dimethyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine
PubChem CID58075797
Molecular FormulaC26H26ClFN6O
Molecular Weight492.99 g/mol
Exact Mass492.18
IUPAC Name(8R)-2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-N,4-N-dimethyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine
SMILESCOc1cc(Nc2nc3c(c(N(C)C)n2)CCC[C@@H]3c2ccc(F)cc2)ccc1-n1cnc(Cl)c1
InChIInChI=1S/C26H26ClFN6O/c1-33(2)25-20-6-4-5-19(16-7-9-17(28)10-8-16)24(20)31-26(32-25)30-18-11-12-21(22(13-18)35-3)34-14-23(27)29-15-34/h7-15,19H,4-6H2,1-3H3,(H,30,31,32)/t19-/m1/s1
InChIKeyDUXPUNAPQGCUNB-LJQANCHMSA-N
XLogP5.74
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.99
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (8R)-2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-N,4-N-dimethyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine with MolForge

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Related Compounds

(8S)-2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-N,4-N-dimethyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine
CID 58075460
N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-(2-ethylpyrrolidin-1-yl)-7-(4-fluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine
CID 50914084
2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-(4-fluorophenyl)-7-N,7-N-dimethyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine-2,7-diamine
CID 58110141
(7R)-4-(azetidin-1-yl)-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-7-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine;(7S)-4-(azetidin-1-yl)-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-7-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine
CID 157379429
(7R)-2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-methyl-7-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine
CID 58075303
2-N-[4-[4-(difluoromethyl)imidazol-1-yl]-3-methoxyphenyl]-7-(4-fluorophenyl)-4-N-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine
CID 50912914
N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine;2,2,2-trifluoroacetic acid
CID 46864764
2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-[(1R)-1-cyclopropylethyl]-7-(4-fluorophenyl)-5,7-dihydrofuro[3,4-d]pyrimidine-2,4-diamine
CID 58075254
(4R)-4-(4-fluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
CID 122172904
(9S)-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-(3,4-difluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
CID 46864536
(7S)-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-(3,3-difluoroazetidin-1-yl)-7-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine
CID 58075611
7-(4-fluorophenyl)-4-(3-methoxy-3-methylazetidin-1-yl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine
CID 58414471

Frequently Asked Questions

What is the IUPAC name of (8R)-2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-N,4-N-dimethyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine?
The IUPAC name of (8R)-2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-N,4-N-dimethyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine (CID 58075797) is (8R)-2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-N,4-N-dimethyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine.
What is the SMILES notation for (8R)-2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-N,4-N-dimethyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine?
The canonical SMILES for (8R)-2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-N,4-N-dimethyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine is COc1cc(Nc2nc3c(c(N(C)C)n2)CCC[C@@H]3c2ccc(F)cc2)ccc1-n1cnc(Cl)c1.
What is the InChIKey of (8R)-2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-N,4-N-dimethyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine?
The InChIKey is DUXPUNAPQGCUNB-LJQANCHMSA-N. The full InChI is InChI=1S/C26H26ClFN6O/c1-33(2)25-20-6-4-5-19(16-7-9-17(28)10-8-16)24(20)31-26(32-25)30-18-11-12-21(22(13-18)35-3)34-14-23(27)29-15-34/h7-15,19H,4-6H2,1-3H3,(H,30,31,32)/t19-/m1/s1.
What are the key properties of (8R)-2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-N,4-N-dimethyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine?
(8R)-2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-N,4-N-dimethyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine has a molecular weight of 492.99 g/mol, XLogP of 5.74, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-N,4-N-dimethyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine is sourced from PubChem (CID 58075797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).