N-[5-[(8-ethyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]-2-pyridinyl]-5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine

C30H34F2N8 — CID 122666506

IUPACN-[5-[(8-ethyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]-2-pyridinyl]-5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine
SMILESCCN1C2CCC1CN(Cc1ccc(Nc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)C(C)(C)CC6)n3)nc1)C2
InChIInChI=1S/C30H34F2N8/c1-4-39-20-6-7-21(39)17-38(16-20)15-18-5-8-25(33-13-18)35-29-34-14-23(32)27(37-29)19-11-22(31)28-24(12-19)40-26(36-28)9-10-30(40,2)3/h5,8,11-14,20-21H,4,6-7,9-10,15-17H2,1-3H3,(H,33,34,35,37)
InChIKeyDJBCJOZALHUGQS-UHFFFAOYSA-N
MW544.65 g/mol
LogP5.26
Rot. Bonds6

About N-[5-[(8-ethyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]-2-pyridinyl]-5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine

N-[5-[(8-ethyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]-2-pyridinyl]-5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine (PubChem CID 122666506) has the molecular formula C30H34F2N8 and a molecular weight of 544.65 g/mol. Its IUPAC name is N-[5-[(8-ethyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]-2-pyridinyl]-5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[5-[(8-ethyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]-2-pyridinyl]-5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine
PubChem CID122666506
Molecular FormulaC30H34F2N8
Molecular Weight544.65 g/mol
Exact Mass544.29
IUPAC NameN-[5-[(8-ethyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]-2-pyridinyl]-5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine
SMILESCCN1C2CCC1CN(Cc1ccc(Nc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)C(C)(C)CC6)n3)nc1)C2
InChIInChI=1S/C30H34F2N8/c1-4-39-20-6-7-21(39)17-38(16-20)15-18-5-8-25(33-13-18)35-29-34-14-23(32)27(37-29)19-11-22(31)28-24(12-19)40-26(36-28)9-10-30(40,2)3/h5,8,11-14,20-21H,4,6-7,9-10,15-17H2,1-3H3,(H,33,34,35,37)
InChIKeyDJBCJOZALHUGQS-UHFFFAOYSA-N
XLogP5.26
TPSA75.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.65
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[5-[(8-ethyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]-2-pyridinyl]-5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine with MolForge

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Related Compounds

N-[5-[(2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-2-pyridinyl]-5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine
CID 122657575
7-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazole;5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-amine;bis(N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine)
CID 157119897
N-[5-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-pyridinyl]-5-fluoro-4-(5-fluorospiro[2,3-dihydropyrrolo[1,2-a]benzimidazole-1,1'-cyclopropane]-7-yl)pyrimidin-2-amine
CID 122657591
5-fluoro-4-[5-fluoro-1-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]-N-[5-[(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]-2-pyridinyl]pyrimidin-2-amine
CID 146199915
N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-[(1R)-5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-amine
CID 122657609
N-[5-(3,8-diazabicyclo[3.2.1]octan-3-ylmethyl)-2-pyridinyl]-5-fluoro-4-[(1S)-5-fluoro-1-(fluoromethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-amine
CID 122666569
5-fluoro-4-[5-fluoro-1-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]-N-[5-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-2-pyridinyl]pyrimidin-2-amine
CID 146200012
N-[5-[[(3S,5R)-4-ethyl-3,5-dimethylpiperazin-1-yl]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
CID 118859655
N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(5-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine
CID 122657632
4-[1-(difluoromethyl)-5-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine
CID 122666596
5-fluoro-4-[(1R)-5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]-N-[5-[(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)methyl]-2-pyridinyl]pyrimidin-2-amine
CID 122666613
4-[(1S)-1-(difluoromethyl)-5-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine
CID 122657619

Frequently Asked Questions

What is the IUPAC name of N-[5-[(8-ethyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]-2-pyridinyl]-5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine?
The IUPAC name of N-[5-[(8-ethyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]-2-pyridinyl]-5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine (CID 122666506) is N-[5-[(8-ethyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]-2-pyridinyl]-5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[5-[(8-ethyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]-2-pyridinyl]-5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine?
The canonical SMILES for N-[5-[(8-ethyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]-2-pyridinyl]-5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine is CCN1C2CCC1CN(Cc1ccc(Nc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)C(C)(C)CC6)n3)nc1)C2.
What is the InChIKey of N-[5-[(8-ethyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]-2-pyridinyl]-5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine?
The InChIKey is DJBCJOZALHUGQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F2N8/c1-4-39-20-6-7-21(39)17-38(16-20)15-18-5-8-25(33-13-18)35-29-34-14-23(32)27(37-29)19-11-22(31)28-24(12-19)40-26(36-28)9-10-30(40,2)3/h5,8,11-14,20-21H,4,6-7,9-10,15-17H2,1-3H3,(H,33,34,35,37).
What are the key properties of N-[5-[(8-ethyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]-2-pyridinyl]-5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine?
N-[5-[(8-ethyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]-2-pyridinyl]-5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine has a molecular weight of 544.65 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(8-ethyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]-2-pyridinyl]-5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine is sourced from PubChem (CID 122666506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).