2-[6-[6-[[6-(5-fluoro-1H-pyrrol-2-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

C29H29FN10 — CID 154684866

IUPAC2-[6-[6-[[6-(5-fluoro-1H-pyrrol-2-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(-c4ccc(F)[nH]4)nc3)nc2)n1
InChIInChI=1S/C29H29FN10/c1-17-9-26(35-27-10-18(2)37-38-27)36-29(33-17)20-4-8-28(32-13-20)39-15-21-11-22(16-39)40(21)14-19-3-5-23(31-12-19)24-6-7-25(30)34-24/h3-10,12-13,21-22,34H,11,14-16H2,1-2H3,(H2,33,35,36,37,38)
InChIKeyCDECCBIYBGMFQB-UHFFFAOYSA-N
MW536.62 g/mol
LogP4.61
Rot. Bonds7

About 2-[6-[6-[[6-(5-fluoro-1H-pyrrol-2-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-(5-fluoro-1H-pyrrol-2-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 154684866) has the molecular formula C29H29FN10 and a molecular weight of 536.62 g/mol. Its IUPAC name is 2-[6-[6-[[6-(5-fluoro-1H-pyrrol-2-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-(5-fluoro-1H-pyrrol-2-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 CID154684866
Molecular FormulaC29H29FN10
Molecular Weight536.62 g/mol
Exact Mass536.26
IUPAC Name2-[6-[6-[[6-(5-fluoro-1H-pyrrol-2-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(-c4ccc(F)[nH]4)nc3)nc2)n1
InChIInChI=1S/C29H29FN10/c1-17-9-26(35-27-10-18(2)37-38-27)36-29(33-17)20-4-8-28(32-13-20)39-15-21-11-22(16-39)40(21)14-19-3-5-23(31-12-19)24-6-7-25(30)34-24/h3-10,12-13,21-22,34H,11,14-16H2,1-2H3,(H2,33,35,36,37,38)
InChIKeyCDECCBIYBGMFQB-UHFFFAOYSA-N
XLogP4.61
TPSA114.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.62
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[6-[6-[[6-(5-fluoro-1H-pyrrol-2-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-(5-fluoro-1H-pyrrol-2-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-(5-fluoro-1H-pyrrol-2-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 154684866) is 2-[6-[6-[[6-(5-fluoro-1H-pyrrol-2-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-(5-fluoro-1H-pyrrol-2-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-(5-fluoro-1H-pyrrol-2-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(-c4ccc(F)[nH]4)nc3)nc2)n1.
What is the InChIKey of 2-[6-[6-[[6-(5-fluoro-1H-pyrrol-2-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 CDECCBIYBGMFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN10/c1-17-9-26(35-27-10-18(2)37-38-27)36-29(33-17)20-4-8-28(32-13-20)39-15-21-11-22(16-39)40(21)14-19-3-5-23(31-12-19)24-6-7-25(30)34-24/h3-10,12-13,21-22,34H,11,14-16H2,1-2H3,(H2,33,35,36,37,38).
What are the key properties of 2-[6-[6-[[6-(5-fluoro-1H-pyrrol-2-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-(5-fluoro-1H-pyrrol-2-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 536.62 g/mol, XLogP of 4.61, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[6-[[6-(5-fluoro-1H-pyrrol-2-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 154684866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).