2-[6-[6-[[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine

C28H28FN11 — CID 146013180

IUPAC2-[6-[6-[[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
SMILESCc1cc(Nc2cc(C)[nH]n2)nc(-c2ccc(N3CC4CC(C3)N4Cc3ccc(-n4cc(F)cn4)nc3)nc2)n1
InChIInChI=1S/C28H28FN11/c1-17-7-24(34-25-8-18(2)36-37-25)35-28(33-17)20-4-6-26(31-11-20)38-15-22-9-23(16-38)39(22)13-19-3-5-27(30-10-19)40-14-21(29)12-32-40/h3-8,10-12,14,22-23H,9,13,15-16H2,1-2H3,(H2,33,34,35,36,37)
InChIKeySYAIWXURFWCECS-UHFFFAOYSA-N
MW537.61 g/mol
LogP3.81
Rot. Bonds7

About 2-[6-[6-[[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine

2-[6-[6-[[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine (PubChem CID 146013180) has the molecular formula C28H28FN11 and a molecular weight of 537.61 g/mol. Its IUPAC name is 2-[6-[6-[[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-[6-[6-[[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
PubChem CID146013180
Molecular FormulaC28H28FN11
Molecular Weight537.61 g/mol
Exact Mass537.25
IUPAC Name2-[6-[6-[[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
SMILESCc1cc(Nc2cc(C)[nH]n2)nc(-c2ccc(N3CC4CC(C3)N4Cc3ccc(-n4cc(F)cn4)nc3)nc2)n1
InChIInChI=1S/C28H28FN11/c1-17-7-24(34-25-8-18(2)36-37-25)35-28(33-17)20-4-6-26(31-11-20)38-15-22-9-23(16-38)39(22)13-19-3-5-27(30-10-19)40-14-21(29)12-32-40/h3-8,10-12,14,22-23H,9,13,15-16H2,1-2H3,(H2,33,34,35,36,37)
InChIKeySYAIWXURFWCECS-UHFFFAOYSA-N
XLogP3.81
TPSA116.57 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.61
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[6-[6-[[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[6-[[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?
The IUPAC name of 2-[6-[6-[[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine (CID 146013180) is 2-[6-[6-[[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine.
What is the SMILES notation for 2-[6-[6-[[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?
The canonical SMILES for 2-[6-[6-[[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine is Cc1cc(Nc2cc(C)[nH]n2)nc(-c2ccc(N3CC4CC(C3)N4Cc3ccc(-n4cc(F)cn4)nc3)nc2)n1.
What is the InChIKey of 2-[6-[6-[[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?
The InChIKey is SYAIWXURFWCECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN11/c1-17-7-24(34-25-8-18(2)36-37-25)35-28(33-17)20-4-6-26(31-11-20)38-15-22-9-23(16-38)39(22)13-19-3-5-27(30-10-19)40-14-21(29)12-32-40/h3-8,10-12,14,22-23H,9,13,15-16H2,1-2H3,(H2,33,34,35,36,37).
What are the key properties of 2-[6-[6-[[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?
2-[6-[6-[[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine has a molecular weight of 537.61 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[6-[[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine is sourced from PubChem (CID 146013180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).