N-[3-[[4-[4-(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyrimidin-2-amine

C22H25N11S — CID 126660908

IUPACN-[3-[[4-[4-(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyrimidin-2-amine
SMILESc1cnc(Nc2nc(SCC3CCC(n4cc(-c5ncnc6c5CCN6)cn4)CC3)n[nH]2)nc1
InChIInChI=1S/C22H25N11S/c1-7-24-20(25-8-1)29-21-30-22(32-31-21)34-12-14-2-4-16(5-3-14)33-11-15(10-28-33)18-17-6-9-23-19(17)27-13-26-18/h1,7-8,10-11,13-14,16H,2-6,9,12H2,(H,23,26,27)(H2,24,25,29,30,31,32)
InChIKeyRRCSFSOIFKHKBG-UHFFFAOYSA-N
MW475.59 g/mol
LogP3.48
Rot. Bonds7

About N-[3-[[4-[4-(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyrimidin-2-amine

N-[3-[[4-[4-(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyrimidin-2-amine (PubChem CID 126660908) has the molecular formula C22H25N11S and a molecular weight of 475.59 g/mol. Its IUPAC name is N-[3-[[4-[4-(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[3-[[4-[4-(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyrimidin-2-amine
PubChem CID126660908
Molecular FormulaC22H25N11S
Molecular Weight475.59 g/mol
Exact Mass475.20
IUPAC NameN-[3-[[4-[4-(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyrimidin-2-amine
SMILESc1cnc(Nc2nc(SCC3CCC(n4cc(-c5ncnc6c5CCN6)cn4)CC3)n[nH]2)nc1
InChIInChI=1S/C22H25N11S/c1-7-24-20(25-8-1)29-21-30-22(32-31-21)34-12-14-2-4-16(5-3-14)33-11-15(10-28-33)18-17-6-9-23-19(17)27-13-26-18/h1,7-8,10-11,13-14,16H,2-6,9,12H2,(H,23,26,27)(H2,24,25,29,30,31,32)
InChIKeyRRCSFSOIFKHKBG-UHFFFAOYSA-N
XLogP3.48
TPSA135.01 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.59
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze N-[3-[[4-[4-(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[4-(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyrimidin-2-amine?
The IUPAC name of N-[3-[[4-[4-(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyrimidin-2-amine (CID 126660908) is N-[3-[[4-[4-(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyrimidin-2-amine.
What is the SMILES notation for N-[3-[[4-[4-(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyrimidin-2-amine?
The canonical SMILES for N-[3-[[4-[4-(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyrimidin-2-amine is c1cnc(Nc2nc(SCC3CCC(n4cc(-c5ncnc6c5CCN6)cn4)CC3)n[nH]2)nc1.
What is the InChIKey of N-[3-[[4-[4-(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyrimidin-2-amine?
The InChIKey is RRCSFSOIFKHKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N11S/c1-7-24-20(25-8-1)29-21-30-22(32-31-21)34-12-14-2-4-16(5-3-14)33-11-15(10-28-33)18-17-6-9-23-19(17)27-13-26-18/h1,7-8,10-11,13-14,16H,2-6,9,12H2,(H,23,26,27)(H2,24,25,29,30,31,32).
What are the key properties of N-[3-[[4-[4-(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyrimidin-2-amine?
N-[3-[[4-[4-(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyrimidin-2-amine has a molecular weight of 475.59 g/mol, XLogP of 3.48, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-[4-(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyrimidin-2-amine is sourced from PubChem (CID 126660908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).