N-[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]ethyl]-N-methylacetamide

C31H38F2N8O2 — CID 146327208

IUPACN-[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]ethyl]-N-methylacetamide
SMILESCC(=O)N(C)CC[C@]1(C)CN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CCO1
InChIInChI=1S/C31H38F2N8O2/c1-19(2)41-20(3)36-29-24(32)13-23(14-26(29)41)28-25(33)16-35-30(38-28)37-27-8-7-22(15-34-27)17-40-11-12-43-31(5,18-40)9-10-39(6)21(4)42/h7-8,13-16,19H,9-12,17-18H2,1-6H3,(H,34,35,37,38)/t31-/m1/s1
InChIKeyAIZDHFAYUIKPMN-WJOKGBTCSA-N
MW592.70 g/mol
LogP5.26
Rot. Bonds9

About N-[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]ethyl]-N-methylacetamide

N-[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]ethyl]-N-methylacetamide (PubChem CID 146327208) has the molecular formula C31H38F2N8O2 and a molecular weight of 592.70 g/mol. Its IUPAC name is N-[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]ethyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[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]ethyl]-N-methylacetamide
PubChem CID146327208
Molecular FormulaC31H38F2N8O2
Molecular Weight592.70 g/mol
Exact Mass592.31
IUPAC NameN-[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]ethyl]-N-methylacetamide
SMILESCC(=O)N(C)CC[C@]1(C)CN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CCO1
InChIInChI=1S/C31H38F2N8O2/c1-19(2)41-20(3)36-29-24(32)13-23(14-26(29)41)28-25(33)16-35-30(38-28)37-27-8-7-22(15-34-27)17-40-11-12-43-31(5,18-40)9-10-39(6)21(4)42/h7-8,13-16,19H,9-12,17-18H2,1-6H3,(H,34,35,37,38)/t31-/m1/s1
InChIKeyAIZDHFAYUIKPMN-WJOKGBTCSA-N
XLogP5.26
TPSA101.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.70
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[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]ethyl]-N-methylacetamide?
The IUPAC name of N-[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]ethyl]-N-methylacetamide (CID 146327208) is N-[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]ethyl]-N-methylacetamide.
What is the SMILES notation for N-[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]ethyl]-N-methylacetamide?
The canonical SMILES for N-[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]ethyl]-N-methylacetamide is CC(=O)N(C)CC[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-[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]ethyl]-N-methylacetamide?
The InChIKey is AIZDHFAYUIKPMN-WJOKGBTCSA-N. The full InChI is InChI=1S/C31H38F2N8O2/c1-19(2)41-20(3)36-29-24(32)13-23(14-26(29)41)28-25(33)16-35-30(38-28)37-27-8-7-22(15-34-27)17-40-11-12-43-31(5,18-40)9-10-39(6)21(4)42/h7-8,13-16,19H,9-12,17-18H2,1-6H3,(H,34,35,37,38)/t31-/m1/s1.
What are the key properties of N-[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]ethyl]-N-methylacetamide?
N-[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]ethyl]-N-methylacetamide has a molecular weight of 592.70 g/mol, XLogP of 5.26, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[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]ethyl]-N-methylacetamide is sourced from PubChem (CID 146327208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).