4-N-(4-chloro-3-fluorophenyl)-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]pyrimidine-4,5-diamine;9-(4-chloro-3-fluorophenyl)-N-[1-(oxan-4-yl)pyrazol-4-yl]purin-2-amine

C38H37Cl2F2N13O2 — CID 159252161

IUPAC4-N-(4-chloro-3-fluorophenyl)-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]pyrimidine-4,5-diamine;9-(4-chloro-3-fluorophenyl)-N-[1-(oxan-4-yl)pyrazol-4-yl]purin-2-amine
SMILESFc1cc(-n2cnc3cnc(Nc4cnn(C5CCOCC5)c4)nc32)ccc1Cl.Nc1cnc(Cc2cnn(C3CCOCC3)c2)nc1Nc1ccc(Cl)c(F)c1
InChIInChI=1S/C19H17ClFN7O.C19H20ClFN6O/c20-15-2-1-14(7-16(15)21)27-11-23-17-9-22-19(26-18(17)27)25-12-8-24-28(10-12)13-3-5-29-6-4-13;20-15-2-1-13(8-16(15)21)25-19-17(22)10-23-18(26-19)7-12-9-24-27(11-12)14-3-5-28-6-4-14/h1-2,7-11,13H,3-6H2,(H,22,25,26);1-2,8-11,14H,3-7,22H2,(H,23,25,26)
InChIKeyKVKYCLUHKJWMBP-UHFFFAOYSA-N
MW816.71 g/mol
LogP7.63
Rot. Bonds9

About 4-N-(4-chloro-3-fluorophenyl)-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]pyrimidine-4,5-diamine;9-(4-chloro-3-fluorophenyl)-N-[1-(oxan-4-yl)pyrazol-4-yl]purin-2-amine

4-N-(4-chloro-3-fluorophenyl)-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]pyrimidine-4,5-diamine;9-(4-chloro-3-fluorophenyl)-N-[1-(oxan-4-yl)pyrazol-4-yl]purin-2-amine (PubChem CID 159252161) has the molecular formula C38H37Cl2F2N13O2 and a molecular weight of 816.71 g/mol. Its IUPAC name is 4-N-(4-chloro-3-fluorophenyl)-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]pyrimidine-4,5-diamine;9-(4-chloro-3-fluorophenyl)-N-[1-(oxan-4-yl)pyrazol-4-yl]purin-2-amine.

Molecular Properties

Compound Name4-N-(4-chloro-3-fluorophenyl)-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]pyrimidine-4,5-diamine;9-(4-chloro-3-fluorophenyl)-N-[1-(oxan-4-yl)pyrazol-4-yl]purin-2-amine
PubChem CID159252161
Molecular FormulaC38H37Cl2F2N13O2
Molecular Weight816.71 g/mol
Exact Mass815.25
IUPAC Name4-N-(4-chloro-3-fluorophenyl)-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]pyrimidine-4,5-diamine;9-(4-chloro-3-fluorophenyl)-N-[1-(oxan-4-yl)pyrazol-4-yl]purin-2-amine
SMILESFc1cc(-n2cnc3cnc(Nc4cnn(C5CCOCC5)c4)nc32)ccc1Cl.Nc1cnc(Cc2cnn(C3CCOCC3)c2)nc1Nc1ccc(Cl)c(F)c1
InChIInChI=1S/C19H17ClFN7O.C19H20ClFN6O/c20-15-2-1-14(7-16(15)21)27-11-23-17-9-22-19(26-18(17)27)25-12-8-24-28(10-12)13-3-5-29-6-4-13;20-15-2-1-13(8-16(15)21)25-19-17(22)10-23-18(26-19)7-12-9-24-27(11-12)14-3-5-28-6-4-14/h1-2,7-11,13H,3-6H2,(H,22,25,26);1-2,8-11,14H,3-7,22H2,(H,23,25,26)
InChIKeyKVKYCLUHKJWMBP-UHFFFAOYSA-N
XLogP7.63
TPSA173.56 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500816.71
LogP ≤ 57.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze 4-N-(4-chloro-3-fluorophenyl)-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]pyrimidine-4,5-diamine;9-(4-chloro-3-fluorophenyl)-N-[1-(oxan-4-yl)pyrazol-4-yl]purin-2-amine with MolForge

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Related Compounds

4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-(1-methylpyrazol-4-yl)piperazine-1-carboxamide
CID 145985463
5-[3-(4-Chlorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-N-(oxan-4-yl)pyrimidin-2-amine; bis(trifluoroacetic acid)
CID 86268792
1-[1-[8-(2-Chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-(1-methylpyrazol-4-yl)urea
CID 155536354
N-(3-chloro-4-fluorophenyl)-2-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-6-morpholin-4-ylimidazo[1,2-a]pyrazin-3-amine
CID 178307307
N-(3-chloro-4-fluorophenyl)-6-(1-methylpyrazol-4-yl)-2-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)imidazo[1,2-a]pyrazin-3-amine
CID 178309453
3-[1-(3-Chloro-2-fluorophenyl)-5-fluorobenzimidazol-2-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine
CID 58179521
3-[3-(3-Chloro-2-fluorophenyl)imidazo[4,5-b]pyridin-2-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine
CID 58179577
8-(6-Chloro-3-pyridinyl)-2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)purine
CID 59705027
3-(3-chloro-4-fluorophenyl)-N-[1-(oxan-4-yl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine
CID 71666762
3-(4-chloro-3-fluorophenyl)-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine
CID 71667910
3-(4-chloro-3-fluorophenyl)-N-[1-(oxan-4-yl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine
CID 71668069
3-(4-chloro-3-fluorophenyl)-N-[1-(3-methoxypropyl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine
CID 71668221

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-chloro-3-fluorophenyl)-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]pyrimidine-4,5-diamine;9-(4-chloro-3-fluorophenyl)-N-[1-(oxan-4-yl)pyrazol-4-yl]purin-2-amine?
The IUPAC name of 4-N-(4-chloro-3-fluorophenyl)-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]pyrimidine-4,5-diamine;9-(4-chloro-3-fluorophenyl)-N-[1-(oxan-4-yl)pyrazol-4-yl]purin-2-amine (CID 159252161) is 4-N-(4-chloro-3-fluorophenyl)-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]pyrimidine-4,5-diamine;9-(4-chloro-3-fluorophenyl)-N-[1-(oxan-4-yl)pyrazol-4-yl]purin-2-amine.
What is the SMILES notation for 4-N-(4-chloro-3-fluorophenyl)-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]pyrimidine-4,5-diamine;9-(4-chloro-3-fluorophenyl)-N-[1-(oxan-4-yl)pyrazol-4-yl]purin-2-amine?
The canonical SMILES for 4-N-(4-chloro-3-fluorophenyl)-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]pyrimidine-4,5-diamine;9-(4-chloro-3-fluorophenyl)-N-[1-(oxan-4-yl)pyrazol-4-yl]purin-2-amine is Fc1cc(-n2cnc3cnc(Nc4cnn(C5CCOCC5)c4)nc32)ccc1Cl.Nc1cnc(Cc2cnn(C3CCOCC3)c2)nc1Nc1ccc(Cl)c(F)c1.
What is the InChIKey of 4-N-(4-chloro-3-fluorophenyl)-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]pyrimidine-4,5-diamine;9-(4-chloro-3-fluorophenyl)-N-[1-(oxan-4-yl)pyrazol-4-yl]purin-2-amine?
The InChIKey is KVKYCLUHKJWMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFN7O.C19H20ClFN6O/c20-15-2-1-14(7-16(15)21)27-11-23-17-9-22-19(26-18(17)27)25-12-8-24-28(10-12)13-3-5-29-6-4-13;20-15-2-1-13(8-16(15)21)25-19-17(22)10-23-18(26-19)7-12-9-24-27(11-12)14-3-5-28-6-4-14/h1-2,7-11,13H,3-6H2,(H,22,25,26);1-2,8-11,14H,3-7,22H2,(H,23,25,26).
What are the key properties of 4-N-(4-chloro-3-fluorophenyl)-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]pyrimidine-4,5-diamine;9-(4-chloro-3-fluorophenyl)-N-[1-(oxan-4-yl)pyrazol-4-yl]purin-2-amine?
4-N-(4-chloro-3-fluorophenyl)-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]pyrimidine-4,5-diamine;9-(4-chloro-3-fluorophenyl)-N-[1-(oxan-4-yl)pyrazol-4-yl]purin-2-amine has a molecular weight of 816.71 g/mol, XLogP of 7.63, 9 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-chloro-3-fluorophenyl)-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]pyrimidine-4,5-diamine;9-(4-chloro-3-fluorophenyl)-N-[1-(oxan-4-yl)pyrazol-4-yl]purin-2-amine is sourced from PubChem (CID 159252161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).