N-[5-fluoro-4-[1-[5-(1-fluoroethenyl)-2-methyl-3-propan-2-ylimidazol-4-yl]propan-2-yl]-2-pyridinyl]-N-methyl-5-[(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)methyl]pyrimidin-2-amine

C31H42F2N8 — CID 135162107

IUPACN-[5-fluoro-4-[1-[5-(1-fluoroethenyl)-2-methyl-3-propan-2-ylimidazol-4-yl]propan-2-yl]-2-pyridinyl]-N-methyl-5-[(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)methyl]pyrimidin-2-amine
SMILESC=C(F)c1nc(C)n(C(C)C)c1CC(C)c1cc(N(C)c2ncc(CN3CC4(CCN(C)CC4)C3)cn2)ncc1F
InChIInChI=1S/C31H42F2N8/c1-20(2)41-23(5)37-29(22(4)32)27(41)12-21(3)25-13-28(34-16-26(25)33)39(7)30-35-14-24(15-36-30)17-40-18-31(19-40)8-10-38(6)11-9-31/h13-16,20-21H,4,8-12,17-19H2,1-3,5-7H3
InChIKeyXJANIKDNKJUJNL-UHFFFAOYSA-N
MW564.73 g/mol
LogP5.68
Rot. Bonds9

About N-[5-fluoro-4-[1-[5-(1-fluoroethenyl)-2-methyl-3-propan-2-ylimidazol-4-yl]propan-2-yl]-2-pyridinyl]-N-methyl-5-[(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)methyl]pyrimidin-2-amine

N-[5-fluoro-4-[1-[5-(1-fluoroethenyl)-2-methyl-3-propan-2-ylimidazol-4-yl]propan-2-yl]-2-pyridinyl]-N-methyl-5-[(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)methyl]pyrimidin-2-amine (PubChem CID 135162107) has the molecular formula C31H42F2N8 and a molecular weight of 564.73 g/mol. Its IUPAC name is N-[5-fluoro-4-[1-[5-(1-fluoroethenyl)-2-methyl-3-propan-2-ylimidazol-4-yl]propan-2-yl]-2-pyridinyl]-N-methyl-5-[(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)methyl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[5-fluoro-4-[1-[5-(1-fluoroethenyl)-2-methyl-3-propan-2-ylimidazol-4-yl]propan-2-yl]-2-pyridinyl]-N-methyl-5-[(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)methyl]pyrimidin-2-amine
PubChem CID135162107
Molecular FormulaC31H42F2N8
Molecular Weight564.73 g/mol
Exact Mass564.35
IUPAC NameN-[5-fluoro-4-[1-[5-(1-fluoroethenyl)-2-methyl-3-propan-2-ylimidazol-4-yl]propan-2-yl]-2-pyridinyl]-N-methyl-5-[(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)methyl]pyrimidin-2-amine
SMILESC=C(F)c1nc(C)n(C(C)C)c1CC(C)c1cc(N(C)c2ncc(CN3CC4(CCN(C)CC4)C3)cn2)ncc1F
InChIInChI=1S/C31H42F2N8/c1-20(2)41-23(5)37-29(22(4)32)27(41)12-21(3)25-13-28(34-16-26(25)33)39(7)30-35-14-24(15-36-30)17-40-18-31(19-40)8-10-38(6)11-9-31/h13-16,20-21H,4,8-12,17-19H2,1-3,5-7H3
InChIKeyXJANIKDNKJUJNL-UHFFFAOYSA-N
XLogP5.68
TPSA66.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.73
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-fluoro-4-[1-[5-(1-fluoroethenyl)-2-methyl-3-propan-2-ylimidazol-4-yl]propan-2-yl]-2-pyridinyl]-N-methyl-5-[(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)methyl]pyrimidin-2-amine?
The IUPAC name of N-[5-fluoro-4-[1-[5-(1-fluoroethenyl)-2-methyl-3-propan-2-ylimidazol-4-yl]propan-2-yl]-2-pyridinyl]-N-methyl-5-[(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)methyl]pyrimidin-2-amine (CID 135162107) is N-[5-fluoro-4-[1-[5-(1-fluoroethenyl)-2-methyl-3-propan-2-ylimidazol-4-yl]propan-2-yl]-2-pyridinyl]-N-methyl-5-[(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)methyl]pyrimidin-2-amine.
What is the SMILES notation for N-[5-fluoro-4-[1-[5-(1-fluoroethenyl)-2-methyl-3-propan-2-ylimidazol-4-yl]propan-2-yl]-2-pyridinyl]-N-methyl-5-[(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)methyl]pyrimidin-2-amine?
The canonical SMILES for N-[5-fluoro-4-[1-[5-(1-fluoroethenyl)-2-methyl-3-propan-2-ylimidazol-4-yl]propan-2-yl]-2-pyridinyl]-N-methyl-5-[(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)methyl]pyrimidin-2-amine is C=C(F)c1nc(C)n(C(C)C)c1CC(C)c1cc(N(C)c2ncc(CN3CC4(CCN(C)CC4)C3)cn2)ncc1F.
What is the InChIKey of N-[5-fluoro-4-[1-[5-(1-fluoroethenyl)-2-methyl-3-propan-2-ylimidazol-4-yl]propan-2-yl]-2-pyridinyl]-N-methyl-5-[(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)methyl]pyrimidin-2-amine?
The InChIKey is XJANIKDNKJUJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42F2N8/c1-20(2)41-23(5)37-29(22(4)32)27(41)12-21(3)25-13-28(34-16-26(25)33)39(7)30-35-14-24(15-36-30)17-40-18-31(19-40)8-10-38(6)11-9-31/h13-16,20-21H,4,8-12,17-19H2,1-3,5-7H3.
What are the key properties of N-[5-fluoro-4-[1-[5-(1-fluoroethenyl)-2-methyl-3-propan-2-ylimidazol-4-yl]propan-2-yl]-2-pyridinyl]-N-methyl-5-[(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)methyl]pyrimidin-2-amine?
N-[5-fluoro-4-[1-[5-(1-fluoroethenyl)-2-methyl-3-propan-2-ylimidazol-4-yl]propan-2-yl]-2-pyridinyl]-N-methyl-5-[(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)methyl]pyrimidin-2-amine has a molecular weight of 564.73 g/mol, XLogP of 5.68, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-fluoro-4-[1-[5-(1-fluoroethenyl)-2-methyl-3-propan-2-ylimidazol-4-yl]propan-2-yl]-2-pyridinyl]-N-methyl-5-[(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)methyl]pyrimidin-2-amine is sourced from PubChem (CID 135162107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).