[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone

C29H32F2N8O — CID 118859719

IUPAC[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc(C(=O)N5CC[C@@H](N6CCCC6)C5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C29H32F2N8O/c1-17(2)39-18(3)34-27-22(30)12-20(13-24(27)39)26-23(31)15-33-29(36-26)35-25-7-6-19(14-32-25)28(40)38-11-8-21(16-38)37-9-4-5-10-37/h6-7,12-15,17,21H,4-5,8-11,16H2,1-3H3,(H,32,33,35,36)/t21-/m1/s1
InChIKeyVJOFRANUOHMSAA-OAQYLSRUSA-N
MW546.63 g/mol
LogP5.11
Rot. Bonds6

About [6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone

[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone (PubChem CID 118859719) has the molecular formula C29H32F2N8O and a molecular weight of 546.63 g/mol. Its IUPAC name is [6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone
PubChem CID118859719
Molecular FormulaC29H32F2N8O
Molecular Weight546.63 g/mol
Exact Mass546.27
IUPAC Name[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc(C(=O)N5CC[C@@H](N6CCCC6)C5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C29H32F2N8O/c1-17(2)39-18(3)34-27-22(30)12-20(13-24(27)39)26-23(31)15-33-29(36-26)35-25-7-6-19(14-32-25)28(40)38-11-8-21(16-38)37-9-4-5-10-37/h6-7,12-15,17,21H,4-5,8-11,16H2,1-3H3,(H,32,33,35,36)/t21-/m1/s1
InChIKeyVJOFRANUOHMSAA-OAQYLSRUSA-N
XLogP5.11
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.63
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone?
The IUPAC name of [6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone (CID 118859719) is [6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone.
What is the SMILES notation for [6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone?
The canonical SMILES for [6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone is Cc1nc2c(F)cc(-c3nc(Nc4ccc(C(=O)N5CC[C@@H](N6CCCC6)C5)cn4)ncc3F)cc2n1C(C)C.
What is the InChIKey of [6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone?
The InChIKey is VJOFRANUOHMSAA-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H32F2N8O/c1-17(2)39-18(3)34-27-22(30)12-20(13-24(27)39)26-23(31)15-33-29(36-26)35-25-7-6-19(14-32-25)28(40)38-11-8-21(16-38)37-9-4-5-10-37/h6-7,12-15,17,21H,4-5,8-11,16H2,1-3H3,(H,32,33,35,36)/t21-/m1/s1.
What are the key properties of [6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone?
[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone has a molecular weight of 546.63 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 118859719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).