N-[5-[1-(8-ethyl-2,8-diazaspiro[4.5]decan-2-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine

C32H40F2N8 — CID 146604463

IUPACN-[5-[1-(8-ethyl-2,8-diazaspiro[4.5]decan-2-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
SMILESCCN1CCC2(CC1)CCN(C(C)c1ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc1)C2
InChIInChI=1S/C32H40F2N8/c1-6-40-12-9-32(10-13-40)11-14-41(19-32)21(4)23-7-8-28(35-17-23)38-31-36-18-26(34)29(39-31)24-15-25(33)30-27(16-24)42(20(2)3)22(5)37-30/h7-8,15-18,20-21H,6,9-14,19H2,1-5H3,(H,35,36,38,39)
InChIKeyZCMHUHSZVHOKOF-UHFFFAOYSA-N
MW574.72 g/mol
LogP6.67
Rot. Bonds7

About N-[5-[1-(8-ethyl-2,8-diazaspiro[4.5]decan-2-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine

N-[5-[1-(8-ethyl-2,8-diazaspiro[4.5]decan-2-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine (PubChem CID 146604463) has the molecular formula C32H40F2N8 and a molecular weight of 574.72 g/mol. Its IUPAC name is N-[5-[1-(8-ethyl-2,8-diazaspiro[4.5]decan-2-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[5-[1-(8-ethyl-2,8-diazaspiro[4.5]decan-2-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
PubChem CID146604463
Molecular FormulaC32H40F2N8
Molecular Weight574.72 g/mol
Exact Mass574.33
IUPAC NameN-[5-[1-(8-ethyl-2,8-diazaspiro[4.5]decan-2-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
SMILESCCN1CCC2(CC1)CCN(C(C)c1ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc1)C2
InChIInChI=1S/C32H40F2N8/c1-6-40-12-9-32(10-13-40)11-14-41(19-32)21(4)23-7-8-28(35-17-23)38-31-36-18-26(34)29(39-31)24-15-25(33)30-27(16-24)42(20(2)3)22(5)37-30/h7-8,15-18,20-21H,6,9-14,19H2,1-5H3,(H,35,36,38,39)
InChIKeyZCMHUHSZVHOKOF-UHFFFAOYSA-N
XLogP6.67
TPSA75.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.72
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[5-[1-(8-ethyl-2,8-diazaspiro[4.5]decan-2-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[1-(8-ethyl-2,8-diazaspiro[4.5]decan-2-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine?
The IUPAC name of N-[5-[1-(8-ethyl-2,8-diazaspiro[4.5]decan-2-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine (CID 146604463) is N-[5-[1-(8-ethyl-2,8-diazaspiro[4.5]decan-2-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[5-[1-(8-ethyl-2,8-diazaspiro[4.5]decan-2-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine?
The canonical SMILES for N-[5-[1-(8-ethyl-2,8-diazaspiro[4.5]decan-2-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine is CCN1CCC2(CC1)CCN(C(C)c1ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc1)C2.
What is the InChIKey of N-[5-[1-(8-ethyl-2,8-diazaspiro[4.5]decan-2-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine?
The InChIKey is ZCMHUHSZVHOKOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40F2N8/c1-6-40-12-9-32(10-13-40)11-14-41(19-32)21(4)23-7-8-28(35-17-23)38-31-36-18-26(34)29(39-31)24-15-25(33)30-27(16-24)42(20(2)3)22(5)37-30/h7-8,15-18,20-21H,6,9-14,19H2,1-5H3,(H,35,36,38,39).
What are the key properties of N-[5-[1-(8-ethyl-2,8-diazaspiro[4.5]decan-2-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine?
N-[5-[1-(8-ethyl-2,8-diazaspiro[4.5]decan-2-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine has a molecular weight of 574.72 g/mol, XLogP of 6.67, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[1-(8-ethyl-2,8-diazaspiro[4.5]decan-2-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine is sourced from PubChem (CID 146604463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).