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

C32H38F2N8O2 — CID 146327242

IUPAC2-[(2R)-4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-2-methylmorpholin-2-yl]-1-pyrrolidin-1-ylethanone
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCO[C@](C)(CC(=O)N6CCCC6)C5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C32H38F2N8O2/c1-20(2)42-21(3)37-30-24(33)13-23(14-26(30)42)29-25(34)17-36-31(39-29)38-27-8-7-22(16-35-27)18-40-11-12-44-32(4,19-40)15-28(43)41-9-5-6-10-41/h7-8,13-14,16-17,20H,5-6,9-12,15,18-19H2,1-4H3,(H,35,36,38,39)/t32-/m1/s1
InChIKeyXJUNUHXUSVFQKE-JGCGQSQUSA-N
MW604.71 g/mol
LogP5.40
Rot. Bonds8

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

2-[(2R)-4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-2-methylmorpholin-2-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 146327242) has the molecular formula C32H38F2N8O2 and a molecular weight of 604.71 g/mol. Its IUPAC name is 2-[(2R)-4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-2-methylmorpholin-2-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[(2R)-4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-2-methylmorpholin-2-yl]-1-pyrrolidin-1-ylethanone
PubChem CID146327242
Molecular FormulaC32H38F2N8O2
Molecular Weight604.71 g/mol
Exact Mass604.31
IUPAC Name2-[(2R)-4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-2-methylmorpholin-2-yl]-1-pyrrolidin-1-ylethanone
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCO[C@](C)(CC(=O)N6CCCC6)C5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C32H38F2N8O2/c1-20(2)42-21(3)37-30-24(33)13-23(14-26(30)42)29-25(34)17-36-31(39-29)38-27-8-7-22(16-35-27)18-40-11-12-44-32(4,19-40)15-28(43)41-9-5-6-10-41/h7-8,13-14,16-17,20H,5-6,9-12,15,18-19H2,1-4H3,(H,35,36,38,39)/t32-/m1/s1
InChIKeyXJUNUHXUSVFQKE-JGCGQSQUSA-N
XLogP5.40
TPSA101.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.71
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-2-methylmorpholin-2-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[(2R)-4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-2-methylmorpholin-2-yl]-1-pyrrolidin-1-ylethanone (CID 146327242) is 2-[(2R)-4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-2-methylmorpholin-2-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[(2R)-4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-2-methylmorpholin-2-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[(2R)-4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-2-methylmorpholin-2-yl]-1-pyrrolidin-1-ylethanone is Cc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCO[C@](C)(CC(=O)N6CCCC6)C5)cn4)ncc3F)cc2n1C(C)C.
What is the InChIKey of 2-[(2R)-4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-2-methylmorpholin-2-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is XJUNUHXUSVFQKE-JGCGQSQUSA-N. The full InChI is InChI=1S/C32H38F2N8O2/c1-20(2)42-21(3)37-30-24(33)13-23(14-26(30)42)29-25(34)17-36-31(39-29)38-27-8-7-22(16-35-27)18-40-11-12-44-32(4,19-40)15-28(43)41-9-5-6-10-41/h7-8,13-14,16-17,20H,5-6,9-12,15,18-19H2,1-4H3,(H,35,36,38,39)/t32-/m1/s1.
What are the key properties of 2-[(2R)-4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-2-methylmorpholin-2-yl]-1-pyrrolidin-1-ylethanone?
2-[(2R)-4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-2-methylmorpholin-2-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 604.71 g/mol, XLogP of 5.40, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-2-methylmorpholin-2-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 146327242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).