[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyrimidin-5-yl]-piperazin-1-ylmethanone

C24H25F2N9O — CID 118700827

IUPAC[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyrimidin-5-yl]-piperazin-1-ylmethanone
SMILESCc1nc2c(F)cc(-c3nc(Nc4ncc(C(=O)N5CCNCC5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C24H25F2N9O/c1-13(2)35-14(3)31-21-17(25)8-15(9-19(21)35)20-18(26)12-30-24(32-20)33-23-28-10-16(11-29-23)22(36)34-6-4-27-5-7-34/h8-13,27H,4-7H2,1-3H3,(H,28,29,30,32,33)
InChIKeyTWBDTVQYXLGHQY-UHFFFAOYSA-N
MW493.52 g/mol
LogP3.24
Rot. Bonds5

About [2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyrimidin-5-yl]-piperazin-1-ylmethanone

[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyrimidin-5-yl]-piperazin-1-ylmethanone (PubChem CID 118700827) has the molecular formula C24H25F2N9O and a molecular weight of 493.52 g/mol. Its IUPAC name is [2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyrimidin-5-yl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyrimidin-5-yl]-piperazin-1-ylmethanone
PubChem CID118700827
Molecular FormulaC24H25F2N9O
Molecular Weight493.52 g/mol
Exact Mass493.22
IUPAC Name[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyrimidin-5-yl]-piperazin-1-ylmethanone
SMILESCc1nc2c(F)cc(-c3nc(Nc4ncc(C(=O)N5CCNCC5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C24H25F2N9O/c1-13(2)35-14(3)31-21-17(25)8-15(9-19(21)35)20-18(26)12-30-24(32-20)33-23-28-10-16(11-29-23)22(36)34-6-4-27-5-7-34/h8-13,27H,4-7H2,1-3H3,(H,28,29,30,32,33)
InChIKeyTWBDTVQYXLGHQY-UHFFFAOYSA-N
XLogP3.24
TPSA113.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.52
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyrimidin-5-yl]-piperazin-1-ylmethanone with MolForge

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Launch Full Analysis

Related Compounds

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
1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazin-2-one
CID 118859690
[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
(4-ethylpiperazin-1-yl)-[5-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyrazin-2-yl]methanone
CID 118700790
1-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyrimidin-5-yl]azetidin-3-ol
CID 118700833
N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-1-(piperazin-1-ylmethyl)pyrazolo[4,5-b]pyridin-5-amine
CID 118700857
(4-ethylpiperazin-1-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridazin-3-yl]methanone
CID 118700841
2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-N-hydroxypyridine-4-carboxamide
CID 149494900
[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-[(3R)-3-(hydroxymethyl)morpholin-4-yl]methanone
CID 118859857
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

Frequently Asked Questions

What is the IUPAC name of [2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyrimidin-5-yl]-piperazin-1-ylmethanone?
The IUPAC name of [2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyrimidin-5-yl]-piperazin-1-ylmethanone (CID 118700827) is [2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyrimidin-5-yl]-piperazin-1-ylmethanone.
What is the SMILES notation for [2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyrimidin-5-yl]-piperazin-1-ylmethanone?
The canonical SMILES for [2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyrimidin-5-yl]-piperazin-1-ylmethanone is Cc1nc2c(F)cc(-c3nc(Nc4ncc(C(=O)N5CCNCC5)cn4)ncc3F)cc2n1C(C)C.
What is the InChIKey of [2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyrimidin-5-yl]-piperazin-1-ylmethanone?
The InChIKey is TWBDTVQYXLGHQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N9O/c1-13(2)35-14(3)31-21-17(25)8-15(9-19(21)35)20-18(26)12-30-24(32-20)33-23-28-10-16(11-29-23)22(36)34-6-4-27-5-7-34/h8-13,27H,4-7H2,1-3H3,(H,28,29,30,32,33).
What are the key properties of [2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyrimidin-5-yl]-piperazin-1-ylmethanone?
[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyrimidin-5-yl]-piperazin-1-ylmethanone has a molecular weight of 493.52 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyrimidin-5-yl]-piperazin-1-ylmethanone is sourced from PubChem (CID 118700827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).