N-[5-[(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine

C28H32F2N8 — CID 118859930

IUPACN-[5-[(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
SMILESCCN1CC2CC1CN2Cc1ccc(Nc2ncc(F)c(-c3cc(F)c4nc(C)n(C(C)C)c4c3)n2)nc1
InChIInChI=1S/C28H32F2N8/c1-5-36-14-21-10-20(36)15-37(21)13-18-6-7-25(31-11-18)34-28-32-12-23(30)26(35-28)19-8-22(29)27-24(9-19)38(16(2)3)17(4)33-27/h6-9,11-12,16,20-21H,5,10,13-15H2,1-4H3,(H,31,32,34,35)
InChIKeyBWLXDFBPMQIKST-UHFFFAOYSA-N
MW518.62 g/mol
LogP5.08
Rot. Bonds7

About N-[5-[(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine

N-[5-[(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine (PubChem CID 118859930) has the molecular formula C28H32F2N8 and a molecular weight of 518.62 g/mol. Its IUPAC name is N-[5-[(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[5-[(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
PubChem CID118859930
Molecular FormulaC28H32F2N8
Molecular Weight518.62 g/mol
Exact Mass518.27
IUPAC NameN-[5-[(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
SMILESCCN1CC2CC1CN2Cc1ccc(Nc2ncc(F)c(-c3cc(F)c4nc(C)n(C(C)C)c4c3)n2)nc1
InChIInChI=1S/C28H32F2N8/c1-5-36-14-21-10-20(36)15-37(21)13-18-6-7-25(31-11-18)34-28-32-12-23(30)26(35-28)19-8-22(29)27-24(9-19)38(16(2)3)17(4)33-27/h6-9,11-12,16,20-21H,5,10,13-15H2,1-4H3,(H,31,32,34,35)
InChIKeyBWLXDFBPMQIKST-UHFFFAOYSA-N
XLogP5.08
TPSA75.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.62
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[5-[(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-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-[(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine?
The IUPAC name of N-[5-[(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine (CID 118859930) is N-[5-[(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-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-[(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine?
The canonical SMILES for N-[5-[(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine is CCN1CC2CC1CN2Cc1ccc(Nc2ncc(F)c(-c3cc(F)c4nc(C)n(C(C)C)c4c3)n2)nc1.
What is the InChIKey of N-[5-[(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine?
The InChIKey is BWLXDFBPMQIKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F2N8/c1-5-36-14-21-10-20(36)15-37(21)13-18-6-7-25(31-11-18)34-28-32-12-23(30)26(35-28)19-8-22(29)27-24(9-19)38(16(2)3)17(4)33-27/h6-9,11-12,16,20-21H,5,10,13-15H2,1-4H3,(H,31,32,34,35).
What are the key properties of N-[5-[(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine?
N-[5-[(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine has a molecular weight of 518.62 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine is sourced from PubChem (CID 118859930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).