N,N-diethyl-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]acetamide

C32H40F2N8O2 — CID 146327244

IUPACN,N-diethyl-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]acetamide
SMILESCCN(CC)C(=O)C[C@]1(C)CN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CCO1
InChIInChI=1S/C32H40F2N8O2/c1-7-41(8-2)28(43)15-32(6)19-40(11-12-44-32)18-22-9-10-27(35-16-22)38-31-36-17-25(34)29(39-31)23-13-24(33)30-26(14-23)42(20(3)4)21(5)37-30/h9-10,13-14,16-17,20H,7-8,11-12,15,18-19H2,1-6H3,(H,35,36,38,39)/t32-/m1/s1
InChIKeyOKPDBIHSPXGDKV-JGCGQSQUSA-N
MW606.72 g/mol
LogP5.65
Rot. Bonds10

About N,N-diethyl-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]acetamide

N,N-diethyl-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]acetamide (PubChem CID 146327244) has the molecular formula C32H40F2N8O2 and a molecular weight of 606.72 g/mol. Its IUPAC name is N,N-diethyl-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]acetamide.

Molecular Properties

Compound NameN,N-diethyl-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]acetamide
PubChem CID146327244
Molecular FormulaC32H40F2N8O2
Molecular Weight606.72 g/mol
Exact Mass606.32
IUPAC NameN,N-diethyl-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]acetamide
SMILESCCN(CC)C(=O)C[C@]1(C)CN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CCO1
InChIInChI=1S/C32H40F2N8O2/c1-7-41(8-2)28(43)15-32(6)19-40(11-12-44-32)18-22-9-10-27(35-16-22)38-31-36-17-25(34)29(39-31)23-13-24(33)30-26(14-23)42(20(3)4)21(5)37-30/h9-10,13-14,16-17,20H,7-8,11-12,15,18-19H2,1-6H3,(H,35,36,38,39)/t32-/m1/s1
InChIKeyOKPDBIHSPXGDKV-JGCGQSQUSA-N
XLogP5.65
TPSA101.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.72
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N,N-diethyl-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]acetamide with MolForge

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Related Compounds

Abemaciclib
CID 46220502
Bay-985
CID 145925685
1-[4-(3-ethyl-7-morpholin-4-yl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-5-yl)phenyl]-3-pyridin-4-ylurea
CID 44187604
1-[4-(3-Ethyl-7-morpholin-4-yl-3H-[1,2,3]triazolo-[4,5-d]pyrimidin-5-yl)phenyl]-3-pyridin-3-ylurea
CID 44187783
1-[4-(3-isopropyl-7-morpholin-4-yl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-5-yl)-phenyl]-3-pyridin-4-yl-urea
CID 44188842
1-[4-(3-isopropyl-7-morpholin-4-yl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-5-yl)-phenyl]-3-pyridin-3-yl-urea
CID 44188843
1-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-pyrrolidin-1-ylpropan-1-one
CID 124114481
1-[2-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl]-1-methylguanidine
CID 130196686
1,6-Naphthyridine-6(5H)-ethanamine, 2-[[5-fluoro-4-[4-fluoro-2-methyl-1-(1-methylethyl)-1H-benzimidazol-6-yl]-2-pyrimidinyl]amino]-7,8-dihydro-N,N-dimethyl-
CID 130196825
1-[4-[[2-[[6-[2-(dimethylamino)pyridin-4-yl]-1H-benzimidazol-2-yl]amino]pyridin-4-yl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
CID 137479140
3,3,3-trifluoro-1-[4-[(1R)-1-[2-[[6-[6-(methoxymethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]propan-1-one
CID 155543566
1-[4-(3-ethyl-7-morpholin-4-yl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-5-yl)phenyl]-3-(2-methylpyridin-4-yl)urea
CID 44187779

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-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]acetamide?
The IUPAC name of N,N-diethyl-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]acetamide (CID 146327244) is N,N-diethyl-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]acetamide.
What is the SMILES notation for N,N-diethyl-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]acetamide?
The canonical SMILES for N,N-diethyl-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]acetamide is CCN(CC)C(=O)C[C@]1(C)CN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CCO1.
What is the InChIKey of N,N-diethyl-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]acetamide?
The InChIKey is OKPDBIHSPXGDKV-JGCGQSQUSA-N. The full InChI is InChI=1S/C32H40F2N8O2/c1-7-41(8-2)28(43)15-32(6)19-40(11-12-44-32)18-22-9-10-27(35-16-22)38-31-36-17-25(34)29(39-31)23-13-24(33)30-26(14-23)42(20(3)4)21(5)37-30/h9-10,13-14,16-17,20H,7-8,11-12,15,18-19H2,1-6H3,(H,35,36,38,39)/t32-/m1/s1.
What are the key properties of N,N-diethyl-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]acetamide?
N,N-diethyl-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]acetamide has a molecular weight of 606.72 g/mol, XLogP of 5.65, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-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]acetamide is sourced from PubChem (CID 146327244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).