4-(3-ethyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoro-N-[5-[1-(1-methylpiperidin-4-yl)ethenyl]-2-pyridinyl]pyrimidin-2-amine

C27H29F2N7 — CID 146603868

IUPAC4-(3-ethyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoro-N-[5-[1-(1-methylpiperidin-4-yl)ethenyl]-2-pyridinyl]pyrimidin-2-amine
SMILESC=C(c1ccc(Nc2ncc(F)c(-c3cc(F)c4nc(C)n(CC)c4c3)n2)nc1)C1CCN(C)CC1
InChIInChI=1S/C27H29F2N7/c1-5-36-17(3)32-26-21(28)12-20(13-23(26)36)25-22(29)15-31-27(34-25)33-24-7-6-19(14-30-24)16(2)18-8-10-35(4)11-9-18/h6-7,12-15,18H,2,5,8-11H2,1,3-4H3,(H,30,31,33,34)
InChIKeyOPRJOIWSDGBCOD-UHFFFAOYSA-N
MW489.57 g/mol
LogP5.59
Rot. Bonds6

About 4-(3-ethyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoro-N-[5-[1-(1-methylpiperidin-4-yl)ethenyl]-2-pyridinyl]pyrimidin-2-amine

4-(3-ethyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoro-N-[5-[1-(1-methylpiperidin-4-yl)ethenyl]-2-pyridinyl]pyrimidin-2-amine (PubChem CID 146603868) has the molecular formula C27H29F2N7 and a molecular weight of 489.57 g/mol. Its IUPAC name is 4-(3-ethyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoro-N-[5-[1-(1-methylpiperidin-4-yl)ethenyl]-2-pyridinyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(3-ethyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoro-N-[5-[1-(1-methylpiperidin-4-yl)ethenyl]-2-pyridinyl]pyrimidin-2-amine
PubChem CID146603868
Molecular FormulaC27H29F2N7
Molecular Weight489.57 g/mol
Exact Mass489.25
IUPAC Name4-(3-ethyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoro-N-[5-[1-(1-methylpiperidin-4-yl)ethenyl]-2-pyridinyl]pyrimidin-2-amine
SMILESC=C(c1ccc(Nc2ncc(F)c(-c3cc(F)c4nc(C)n(CC)c4c3)n2)nc1)C1CCN(C)CC1
InChIInChI=1S/C27H29F2N7/c1-5-36-17(3)32-26-21(28)12-20(13-23(26)36)25-22(29)15-31-27(34-25)33-24-7-6-19(14-30-24)16(2)18-8-10-35(4)11-9-18/h6-7,12-15,18H,2,5,8-11H2,1,3-4H3,(H,30,31,33,34)
InChIKeyOPRJOIWSDGBCOD-UHFFFAOYSA-N
XLogP5.59
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.57
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(1-pyrrolidin-3-ylethenyl)-2-pyridinyl]pyrimidin-2-amine
CID 146604476
N-[5-[1-(1-ethyl-4-fluoropiperidin-4-yl)ethenyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
CID 146604494
5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(1-piperazin-1-ylethenyl)-2-pyridinyl]pyrimidin-2-amine
CID 146604042
[4-(2,2-difluoroethyl)piperazin-1-yl]-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone
CID 118860111
[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone
CID 118860127
[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]methanone
CID 118860125
1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-4-ol
CID 118859726
5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(1S)-1-piperidin-1-ylpropyl]-2-pyridinyl]pyrimidin-2-amine
CID 146603997
4-(3-cyclopropyl-7-fluoro-2-methylbenzimidazol-5-yl)-N-(5-ethyl-6-propyl-2-pyridinyl)-5-fluoropyrimidin-2-amine
CID 130197124
N-[4-(3-cyclopropyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[4-(dimethylamino)but-1-en-2-yl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine
CID 154612565
(R)-(1-cyclopropylpiperidin-4-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol
CID 146603900
(S)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(1-propan-2-ylpiperidin-4-yl)methanol
CID 146603899

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoro-N-[5-[1-(1-methylpiperidin-4-yl)ethenyl]-2-pyridinyl]pyrimidin-2-amine?
The IUPAC name of 4-(3-ethyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoro-N-[5-[1-(1-methylpiperidin-4-yl)ethenyl]-2-pyridinyl]pyrimidin-2-amine (CID 146603868) is 4-(3-ethyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoro-N-[5-[1-(1-methylpiperidin-4-yl)ethenyl]-2-pyridinyl]pyrimidin-2-amine.
What is the SMILES notation for 4-(3-ethyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoro-N-[5-[1-(1-methylpiperidin-4-yl)ethenyl]-2-pyridinyl]pyrimidin-2-amine?
The canonical SMILES for 4-(3-ethyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoro-N-[5-[1-(1-methylpiperidin-4-yl)ethenyl]-2-pyridinyl]pyrimidin-2-amine is C=C(c1ccc(Nc2ncc(F)c(-c3cc(F)c4nc(C)n(CC)c4c3)n2)nc1)C1CCN(C)CC1.
What is the InChIKey of 4-(3-ethyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoro-N-[5-[1-(1-methylpiperidin-4-yl)ethenyl]-2-pyridinyl]pyrimidin-2-amine?
The InChIKey is OPRJOIWSDGBCOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N7/c1-5-36-17(3)32-26-21(28)12-20(13-23(26)36)25-22(29)15-31-27(34-25)33-24-7-6-19(14-30-24)16(2)18-8-10-35(4)11-9-18/h6-7,12-15,18H,2,5,8-11H2,1,3-4H3,(H,30,31,33,34).
What are the key properties of 4-(3-ethyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoro-N-[5-[1-(1-methylpiperidin-4-yl)ethenyl]-2-pyridinyl]pyrimidin-2-amine?
4-(3-ethyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoro-N-[5-[1-(1-methylpiperidin-4-yl)ethenyl]-2-pyridinyl]pyrimidin-2-amine has a molecular weight of 489.57 g/mol, XLogP of 5.59, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoro-N-[5-[1-(1-methylpiperidin-4-yl)ethenyl]-2-pyridinyl]pyrimidin-2-amine is sourced from PubChem (CID 146603868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).