[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-pyrrolidin-1-ylmethanone

C25H26FN7O — CID 118859999

IUPAC[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-pyrrolidin-1-ylmethanone
SMILESCc1nc2ccc(-c3nc(Nc4ccc(C(=O)N5CCCC5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C25H26FN7O/c1-15(2)33-16(3)29-20-8-6-17(12-21(20)33)23-19(26)14-28-25(31-23)30-22-9-7-18(13-27-22)24(34)32-10-4-5-11-32/h6-9,12-15H,4-5,10-11H2,1-3H3,(H,27,28,30,31)
InChIKeySAJLSAJGQFBMQG-UHFFFAOYSA-N
MW459.53 g/mol
LogP4.90
Rot. Bonds5

About [6-[[5-fluoro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-pyrrolidin-1-ylmethanone

[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-pyrrolidin-1-ylmethanone (PubChem CID 118859999) has the molecular formula C25H26FN7O and a molecular weight of 459.53 g/mol. Its IUPAC name is [6-[[5-fluoro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-pyrrolidin-1-ylmethanone
PubChem CID118859999
Molecular FormulaC25H26FN7O
Molecular Weight459.53 g/mol
Exact Mass459.22
IUPAC Name[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-pyrrolidin-1-ylmethanone
SMILESCc1nc2ccc(-c3nc(Nc4ccc(C(=O)N5CCCC5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C25H26FN7O/c1-15(2)33-16(3)29-20-8-6-17(12-21(20)33)23-19(26)14-28-25(31-23)30-22-9-7-18(13-27-22)24(34)32-10-4-5-11-32/h6-9,12-15H,4-5,10-11H2,1-3H3,(H,27,28,30,31)
InChIKeySAJLSAJGQFBMQG-UHFFFAOYSA-N
XLogP4.90
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [6-[[5-fluoro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [6-[[5-fluoro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-pyrrolidin-1-ylmethanone (CID 118859999) is [6-[[5-fluoro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [6-[[5-fluoro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [6-[[5-fluoro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-pyrrolidin-1-ylmethanone is Cc1nc2ccc(-c3nc(Nc4ccc(C(=O)N5CCCC5)cn4)ncc3F)cc2n1C(C)C.
What is the InChIKey of [6-[[5-fluoro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-pyrrolidin-1-ylmethanone?
The InChIKey is SAJLSAJGQFBMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN7O/c1-15(2)33-16(3)29-20-8-6-17(12-21(20)33)23-19(26)14-28-25(31-23)30-22-9-7-18(13-27-22)24(34)32-10-4-5-11-32/h6-9,12-15H,4-5,10-11H2,1-3H3,(H,27,28,30,31).
What are the key properties of [6-[[5-fluoro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-pyrrolidin-1-ylmethanone?
[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-pyrrolidin-1-ylmethanone has a molecular weight of 459.53 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[5-fluoro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 118859999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).