(7S)-2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-methyl-7-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine

C24H23ClN6O — CID 58075399

IUPAC(7S)-2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-methyl-7-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine
SMILESCNc1nc(Nc2ccc(-n3cnc(Cl)c3)c(OC)c2)nc2c1CC[C@H]2c1ccccc1
InChIInChI=1S/C24H23ClN6O/c1-26-23-18-10-9-17(15-6-4-3-5-7-15)22(18)29-24(30-23)28-16-8-11-19(20(12-16)32-2)31-13-21(25)27-14-31/h3-8,11-14,17H,9-10H2,1-2H3,(H2,26,28,29,30)/t17-/m0/s1
InChIKeyKXPNLMZWAKJGRB-KRWDZBQOSA-N
MW446.94 g/mol
LogP5.19
Rot. Bonds6

About (7S)-2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-methyl-7-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine

(7S)-2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-methyl-7-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine (PubChem CID 58075399) has the molecular formula C24H23ClN6O and a molecular weight of 446.94 g/mol. Its IUPAC name is (7S)-2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-methyl-7-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name(7S)-2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-methyl-7-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine
PubChem CID58075399
Molecular FormulaC24H23ClN6O
Molecular Weight446.94 g/mol
Exact Mass446.16
IUPAC Name(7S)-2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-methyl-7-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine
SMILESCNc1nc(Nc2ccc(-n3cnc(Cl)c3)c(OC)c2)nc2c1CC[C@H]2c1ccccc1
InChIInChI=1S/C24H23ClN6O/c1-26-23-18-10-9-17(15-6-4-3-5-7-15)22(18)29-24(30-23)28-16-8-11-19(20(12-16)32-2)31-13-21(25)27-14-31/h3-8,11-14,17H,9-10H2,1-2H3,(H2,26,28,29,30)/t17-/m0/s1
InChIKeyKXPNLMZWAKJGRB-KRWDZBQOSA-N
XLogP5.19
TPSA76.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.94
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (7S)-2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-methyl-7-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-methyl-7-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine?
The IUPAC name of (7S)-2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-methyl-7-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine (CID 58075399) is (7S)-2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-methyl-7-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine.
What is the SMILES notation for (7S)-2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-methyl-7-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine?
The canonical SMILES for (7S)-2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-methyl-7-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine is CNc1nc(Nc2ccc(-n3cnc(Cl)c3)c(OC)c2)nc2c1CC[C@H]2c1ccccc1.
What is the InChIKey of (7S)-2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-methyl-7-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine?
The InChIKey is KXPNLMZWAKJGRB-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H23ClN6O/c1-26-23-18-10-9-17(15-6-4-3-5-7-15)22(18)29-24(30-23)28-16-8-11-19(20(12-16)32-2)31-13-21(25)27-14-31/h3-8,11-14,17H,9-10H2,1-2H3,(H2,26,28,29,30)/t17-/m0/s1.
What are the key properties of (7S)-2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-methyl-7-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine?
(7S)-2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-methyl-7-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine has a molecular weight of 446.94 g/mol, XLogP of 5.19, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-methyl-7-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine is sourced from PubChem (CID 58075399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).