N-(5-cyclobutyl-1H-pyrazol-3-yl)-4-(3,3-difluoropyrrolidin-1-yl)-6-piperazin-1-yl-1,3,5-triazin-2-amine

C18H25F2N9 — CID 177317899

IUPACN-(5-cyclobutyl-1H-pyrazol-3-yl)-4-(3,3-difluoropyrrolidin-1-yl)-6-piperazin-1-yl-1,3,5-triazin-2-amine
SMILESFC1(F)CCN(c2nc(Nc3cc(C4CCC4)[nH]n3)nc(N3CCNCC3)n2)C1
InChIInChI=1S/C18H25F2N9/c19-18(20)4-7-29(11-18)17-24-15(23-16(25-17)28-8-5-21-6-9-28)22-14-10-13(26-27-14)12-2-1-3-12/h10,12,21H,1-9,11H2,(H2,22,23,24,25,26,27)
InChIKeyIJPZLAORMMQSHY-UHFFFAOYSA-N
MW405.46 g/mol
LogP1.86
Rot. Bonds5

About N-(5-cyclobutyl-1H-pyrazol-3-yl)-4-(3,3-difluoropyrrolidin-1-yl)-6-piperazin-1-yl-1,3,5-triazin-2-amine

N-(5-cyclobutyl-1H-pyrazol-3-yl)-4-(3,3-difluoropyrrolidin-1-yl)-6-piperazin-1-yl-1,3,5-triazin-2-amine (PubChem CID 177317899) has the molecular formula C18H25F2N9 and a molecular weight of 405.46 g/mol. Its IUPAC name is N-(5-cyclobutyl-1H-pyrazol-3-yl)-4-(3,3-difluoropyrrolidin-1-yl)-6-piperazin-1-yl-1,3,5-triazin-2-amine.

Molecular Properties

Compound NameN-(5-cyclobutyl-1H-pyrazol-3-yl)-4-(3,3-difluoropyrrolidin-1-yl)-6-piperazin-1-yl-1,3,5-triazin-2-amine
PubChem CID177317899
Molecular FormulaC18H25F2N9
Molecular Weight405.46 g/mol
Exact Mass405.22
IUPAC NameN-(5-cyclobutyl-1H-pyrazol-3-yl)-4-(3,3-difluoropyrrolidin-1-yl)-6-piperazin-1-yl-1,3,5-triazin-2-amine
SMILESFC1(F)CCN(c2nc(Nc3cc(C4CCC4)[nH]n3)nc(N3CCNCC3)n2)C1
InChIInChI=1S/C18H25F2N9/c19-18(20)4-7-29(11-18)17-24-15(23-16(25-17)28-8-5-21-6-9-28)22-14-10-13(26-27-14)12-2-1-3-12/h10,12,21H,1-9,11H2,(H2,22,23,24,25,26,27)
InChIKeyIJPZLAORMMQSHY-UHFFFAOYSA-N
XLogP1.86
TPSA97.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(5-cyclobutyl-1H-pyrazol-3-yl)-4-(3,3-difluoropyrrolidin-1-yl)-6-piperazin-1-yl-1,3,5-triazin-2-amine?
The IUPAC name of N-(5-cyclobutyl-1H-pyrazol-3-yl)-4-(3,3-difluoropyrrolidin-1-yl)-6-piperazin-1-yl-1,3,5-triazin-2-amine (CID 177317899) is N-(5-cyclobutyl-1H-pyrazol-3-yl)-4-(3,3-difluoropyrrolidin-1-yl)-6-piperazin-1-yl-1,3,5-triazin-2-amine.
What is the SMILES notation for N-(5-cyclobutyl-1H-pyrazol-3-yl)-4-(3,3-difluoropyrrolidin-1-yl)-6-piperazin-1-yl-1,3,5-triazin-2-amine?
The canonical SMILES for N-(5-cyclobutyl-1H-pyrazol-3-yl)-4-(3,3-difluoropyrrolidin-1-yl)-6-piperazin-1-yl-1,3,5-triazin-2-amine is FC1(F)CCN(c2nc(Nc3cc(C4CCC4)[nH]n3)nc(N3CCNCC3)n2)C1.
What is the InChIKey of N-(5-cyclobutyl-1H-pyrazol-3-yl)-4-(3,3-difluoropyrrolidin-1-yl)-6-piperazin-1-yl-1,3,5-triazin-2-amine?
The InChIKey is IJPZLAORMMQSHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F2N9/c19-18(20)4-7-29(11-18)17-24-15(23-16(25-17)28-8-5-21-6-9-28)22-14-10-13(26-27-14)12-2-1-3-12/h10,12,21H,1-9,11H2,(H2,22,23,24,25,26,27).
What are the key properties of N-(5-cyclobutyl-1H-pyrazol-3-yl)-4-(3,3-difluoropyrrolidin-1-yl)-6-piperazin-1-yl-1,3,5-triazin-2-amine?
N-(5-cyclobutyl-1H-pyrazol-3-yl)-4-(3,3-difluoropyrrolidin-1-yl)-6-piperazin-1-yl-1,3,5-triazin-2-amine has a molecular weight of 405.46 g/mol, XLogP of 1.86, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-cyclobutyl-1H-pyrazol-3-yl)-4-(3,3-difluoropyrrolidin-1-yl)-6-piperazin-1-yl-1,3,5-triazin-2-amine is sourced from PubChem (CID 177317899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).