5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[(2R)-2-[2-(3-methoxy-3-methylazetidin-1-yl)ethyl]-2-methylmorpholin-4-yl]methyl]-2-pyridinyl]pyrimidin-2-amine

C33H42F2N8O2 — CID 146327210

IUPAC5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[(2R)-2-[2-(3-methoxy-3-methylazetidin-1-yl)ethyl]-2-methylmorpholin-4-yl]methyl]-2-pyridinyl]pyrimidin-2-amine
SMILESCOC1(C)CN(CC[C@]2(C)CN(Cc3ccc(Nc4ncc(F)c(-c5cc(F)c6nc(C)n(C(C)C)c6c5)n4)nc3)CCO2)C1
InChIInChI=1S/C33H42F2N8O2/c1-21(2)43-22(3)38-30-25(34)13-24(14-27(30)43)29-26(35)16-37-31(40-29)39-28-8-7-23(15-36-28)17-41-11-12-45-32(4,18-41)9-10-42-19-33(5,20-42)44-6/h7-8,13-16,21H,9-12,17-20H2,1-6H3,(H,36,37,39,40)/t32-/m1/s1
InChIKeyNVLWHBCQUYLGEA-JGCGQSQUSA-N
MW620.75 g/mol
LogP5.50
Rot. Bonds10

About 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[(2R)-2-[2-(3-methoxy-3-methylazetidin-1-yl)ethyl]-2-methylmorpholin-4-yl]methyl]-2-pyridinyl]pyrimidin-2-amine

5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[(2R)-2-[2-(3-methoxy-3-methylazetidin-1-yl)ethyl]-2-methylmorpholin-4-yl]methyl]-2-pyridinyl]pyrimidin-2-amine (PubChem CID 146327210) has the molecular formula C33H42F2N8O2 and a molecular weight of 620.75 g/mol. Its IUPAC name is 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[(2R)-2-[2-(3-methoxy-3-methylazetidin-1-yl)ethyl]-2-methylmorpholin-4-yl]methyl]-2-pyridinyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[(2R)-2-[2-(3-methoxy-3-methylazetidin-1-yl)ethyl]-2-methylmorpholin-4-yl]methyl]-2-pyridinyl]pyrimidin-2-amine
PubChem CID146327210
Molecular FormulaC33H42F2N8O2
Molecular Weight620.75 g/mol
Exact Mass620.34
IUPAC Name5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[(2R)-2-[2-(3-methoxy-3-methylazetidin-1-yl)ethyl]-2-methylmorpholin-4-yl]methyl]-2-pyridinyl]pyrimidin-2-amine
SMILESCOC1(C)CN(CC[C@]2(C)CN(Cc3ccc(Nc4ncc(F)c(-c5cc(F)c6nc(C)n(C(C)C)c6c5)n4)nc3)CCO2)C1
InChIInChI=1S/C33H42F2N8O2/c1-21(2)43-22(3)38-30-25(34)13-24(14-27(30)43)29-26(35)16-37-31(40-29)39-28-8-7-23(15-36-28)17-41-11-12-45-32(4,18-41)9-10-42-19-33(5,20-42)44-6/h7-8,13-16,21H,9-12,17-20H2,1-6H3,(H,36,37,39,40)/t32-/m1/s1
InChIKeyNVLWHBCQUYLGEA-JGCGQSQUSA-N
XLogP5.50
TPSA93.46 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.75
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[(2R)-2-[2-(3-methoxy-3-methylazetidin-1-yl)ethyl]-2-methylmorpholin-4-yl]methyl]-2-pyridinyl]pyrimidin-2-amine with MolForge

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Related Compounds

Abemaciclib
CID 46220502
Abemaciclib Mesylate
CID 71576678
Bay-985
CID 145925685
{4-[(S)-2-(4-Fluoro-phenyl)-5-(4-methyl-piperazin-1-yl)-imidazo[4,5-b]pyridin-1-yl]-pyrimidin-2-yl}-(1-phenyl-ethyl)-amine
CID 9957918
{4-[7-Dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}-(2-methoxyethyl)amine
CID 24746218
4-(2-(4-Fluorophenyl)-7-{[(2-methoxyethyl)methylamino] methyl}imidazo[1,2-a]pyridin-3-yl)pyrimidin-2-ylamine
CID 24887881
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
4-[2-(4-fluorophenyl)-7-[[methyl(oxolan-2-ylmethyl)amino]methyl]imidazo[1,2-a]pyridin-3-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
CID 44431988
N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine
CID 122657565

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[(2R)-2-[2-(3-methoxy-3-methylazetidin-1-yl)ethyl]-2-methylmorpholin-4-yl]methyl]-2-pyridinyl]pyrimidin-2-amine?
The IUPAC name of 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[(2R)-2-[2-(3-methoxy-3-methylazetidin-1-yl)ethyl]-2-methylmorpholin-4-yl]methyl]-2-pyridinyl]pyrimidin-2-amine (CID 146327210) is 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[(2R)-2-[2-(3-methoxy-3-methylazetidin-1-yl)ethyl]-2-methylmorpholin-4-yl]methyl]-2-pyridinyl]pyrimidin-2-amine.
What is the SMILES notation for 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[(2R)-2-[2-(3-methoxy-3-methylazetidin-1-yl)ethyl]-2-methylmorpholin-4-yl]methyl]-2-pyridinyl]pyrimidin-2-amine?
The canonical SMILES for 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[(2R)-2-[2-(3-methoxy-3-methylazetidin-1-yl)ethyl]-2-methylmorpholin-4-yl]methyl]-2-pyridinyl]pyrimidin-2-amine is COC1(C)CN(CC[C@]2(C)CN(Cc3ccc(Nc4ncc(F)c(-c5cc(F)c6nc(C)n(C(C)C)c6c5)n4)nc3)CCO2)C1.
What is the InChIKey of 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[(2R)-2-[2-(3-methoxy-3-methylazetidin-1-yl)ethyl]-2-methylmorpholin-4-yl]methyl]-2-pyridinyl]pyrimidin-2-amine?
The InChIKey is NVLWHBCQUYLGEA-JGCGQSQUSA-N. The full InChI is InChI=1S/C33H42F2N8O2/c1-21(2)43-22(3)38-30-25(34)13-24(14-27(30)43)29-26(35)16-37-31(40-29)39-28-8-7-23(15-36-28)17-41-11-12-45-32(4,18-41)9-10-42-19-33(5,20-42)44-6/h7-8,13-16,21H,9-12,17-20H2,1-6H3,(H,36,37,39,40)/t32-/m1/s1.
What are the key properties of 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[(2R)-2-[2-(3-methoxy-3-methylazetidin-1-yl)ethyl]-2-methylmorpholin-4-yl]methyl]-2-pyridinyl]pyrimidin-2-amine?
5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[(2R)-2-[2-(3-methoxy-3-methylazetidin-1-yl)ethyl]-2-methylmorpholin-4-yl]methyl]-2-pyridinyl]pyrimidin-2-amine has a molecular weight of 620.75 g/mol, XLogP of 5.50, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[(2R)-2-[2-(3-methoxy-3-methylazetidin-1-yl)ethyl]-2-methylmorpholin-4-yl]methyl]-2-pyridinyl]pyrimidin-2-amine is sourced from PubChem (CID 146327210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).