7-[4-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)cyclohexyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine

C30H32N8O — CID 118105350

IUPAC7-[4-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)cyclohexyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1nnc2n1CCN(C1CCC(n3cc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)CC1)C2
InChIInChI=1S/C30H32N8O/c1-20-34-35-27-18-36(15-16-37(20)27)22-9-11-23(12-10-22)38-17-26(28-29(31)32-19-33-30(28)38)21-7-13-25(14-8-21)39-24-5-3-2-4-6-24/h2-8,13-14,17,19,22-23H,9-12,15-16,18H2,1H3,(H2,31,32,33)
InChIKeyXCUPLDCBIYZDPC-UHFFFAOYSA-N
MW520.64 g/mol
LogP5.37
Rot. Bonds5

About 7-[4-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)cyclohexyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine

7-[4-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)cyclohexyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 118105350) has the molecular formula C30H32N8O and a molecular weight of 520.64 g/mol. Its IUPAC name is 7-[4-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)cyclohexyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-[4-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)cyclohexyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID118105350
Molecular FormulaC30H32N8O
Molecular Weight520.64 g/mol
Exact Mass520.27
IUPAC Name7-[4-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)cyclohexyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1nnc2n1CCN(C1CCC(n3cc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)CC1)C2
InChIInChI=1S/C30H32N8O/c1-20-34-35-27-18-36(15-16-37(20)27)22-9-11-23(12-10-22)38-17-26(28-29(31)32-19-33-30(28)38)21-7-13-25(14-8-21)39-24-5-3-2-4-6-24/h2-8,13-14,17,19,22-23H,9-12,15-16,18H2,1H3,(H2,31,32,33)
InChIKeyXCUPLDCBIYZDPC-UHFFFAOYSA-N
XLogP5.37
TPSA99.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.64
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 7-[4-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)cyclohexyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)cyclohexyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-[4-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)cyclohexyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine (CID 118105350) is 7-[4-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)cyclohexyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-[4-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)cyclohexyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-[4-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)cyclohexyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine is Cc1nnc2n1CCN(C1CCC(n3cc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)CC1)C2.
What is the InChIKey of 7-[4-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)cyclohexyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is XCUPLDCBIYZDPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N8O/c1-20-34-35-27-18-36(15-16-37(20)27)22-9-11-23(12-10-22)38-17-26(28-29(31)32-19-33-30(28)38)21-7-13-25(14-8-21)39-24-5-3-2-4-6-24/h2-8,13-14,17,19,22-23H,9-12,15-16,18H2,1H3,(H2,31,32,33).
What are the key properties of 7-[4-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)cyclohexyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine?
7-[4-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)cyclohexyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 520.64 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)cyclohexyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 118105350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).