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

C21H32F2N8 — CID 177317903

IUPACN-(5-cyclobutyl-1H-pyrazol-3-yl)-4-(3,3-difluoropyrrolidin-1-yl)-6-piperazin-1-ylpyrimidin-2-amine;ethane
SMILESCC.FC1(F)CCN(c2cc(N3CCNCC3)nc(Nc3cc(C4CCC4)[nH]n3)n2)C1
InChIInChI=1S/C19H26F2N8.C2H6/c20-19(21)4-7-29(12-19)17-11-16(28-8-5-22-6-9-28)24-18(25-17)23-15-10-14(26-27-15)13-2-1-3-13;1-2/h10-11,13,22H,1-9,12H2,(H2,23,24,25,26,27);1-2H3
InChIKeyLUGOGYBFPAOYQZ-UHFFFAOYSA-N
MW434.54 g/mol
LogP3.49
Rot. Bonds5

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

N-(5-cyclobutyl-1H-pyrazol-3-yl)-4-(3,3-difluoropyrrolidin-1-yl)-6-piperazin-1-ylpyrimidin-2-amine;ethane (PubChem CID 177317903) has the molecular formula C21H32F2N8 and a molecular weight of 434.54 g/mol. Its IUPAC name is N-(5-cyclobutyl-1H-pyrazol-3-yl)-4-(3,3-difluoropyrrolidin-1-yl)-6-piperazin-1-ylpyrimidin-2-amine;ethane.

Molecular Properties

Compound NameN-(5-cyclobutyl-1H-pyrazol-3-yl)-4-(3,3-difluoropyrrolidin-1-yl)-6-piperazin-1-ylpyrimidin-2-amine;ethane
PubChem CID177317903
Molecular FormulaC21H32F2N8
Molecular Weight434.54 g/mol
Exact Mass434.27
IUPAC NameN-(5-cyclobutyl-1H-pyrazol-3-yl)-4-(3,3-difluoropyrrolidin-1-yl)-6-piperazin-1-ylpyrimidin-2-amine;ethane
SMILESCC.FC1(F)CCN(c2cc(N3CCNCC3)nc(Nc3cc(C4CCC4)[nH]n3)n2)C1
InChIInChI=1S/C19H26F2N8.C2H6/c20-19(21)4-7-29(12-19)17-11-16(28-8-5-22-6-9-28)24-18(25-17)23-15-10-14(26-27-15)13-2-1-3-13;1-2/h10-11,13,22H,1-9,12H2,(H2,23,24,25,26,27);1-2H3
InChIKeyLUGOGYBFPAOYQZ-UHFFFAOYSA-N
XLogP3.49
TPSA85.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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-ylpyrimidin-2-amine;ethane?
The IUPAC name of N-(5-cyclobutyl-1H-pyrazol-3-yl)-4-(3,3-difluoropyrrolidin-1-yl)-6-piperazin-1-ylpyrimidin-2-amine;ethane (CID 177317903) is N-(5-cyclobutyl-1H-pyrazol-3-yl)-4-(3,3-difluoropyrrolidin-1-yl)-6-piperazin-1-ylpyrimidin-2-amine;ethane.
What is the SMILES notation for N-(5-cyclobutyl-1H-pyrazol-3-yl)-4-(3,3-difluoropyrrolidin-1-yl)-6-piperazin-1-ylpyrimidin-2-amine;ethane?
The canonical SMILES for N-(5-cyclobutyl-1H-pyrazol-3-yl)-4-(3,3-difluoropyrrolidin-1-yl)-6-piperazin-1-ylpyrimidin-2-amine;ethane is CC.FC1(F)CCN(c2cc(N3CCNCC3)nc(Nc3cc(C4CCC4)[nH]n3)n2)C1.
What is the InChIKey of N-(5-cyclobutyl-1H-pyrazol-3-yl)-4-(3,3-difluoropyrrolidin-1-yl)-6-piperazin-1-ylpyrimidin-2-amine;ethane?
The InChIKey is LUGOGYBFPAOYQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F2N8.C2H6/c20-19(21)4-7-29(12-19)17-11-16(28-8-5-22-6-9-28)24-18(25-17)23-15-10-14(26-27-15)13-2-1-3-13;1-2/h10-11,13,22H,1-9,12H2,(H2,23,24,25,26,27);1-2H3.
What are the key properties of N-(5-cyclobutyl-1H-pyrazol-3-yl)-4-(3,3-difluoropyrrolidin-1-yl)-6-piperazin-1-ylpyrimidin-2-amine;ethane?
N-(5-cyclobutyl-1H-pyrazol-3-yl)-4-(3,3-difluoropyrrolidin-1-yl)-6-piperazin-1-ylpyrimidin-2-amine;ethane has a molecular weight of 434.54 g/mol, XLogP of 3.49, 5 rotatable bonds, 3 hydrogen bond donors, and 7 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-ylpyrimidin-2-amine;ethane is sourced from PubChem (CID 177317903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).