N-[5-[[2-[2-(tert-butylamino)ethyl]-2-methylmorpholin-4-yl]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine

C32H42F2N8O — CID 164723639

About N-[5-[[2-[2-(tert-butylamino)ethyl]-2-methylmorpholin-4-yl]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine

N-[5-[[2-[2-(tert-butylamino)ethyl]-2-methylmorpholin-4-yl]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine (PubChem CID 164723639) has the molecular formula C32H42F2N8O and a molecular weight of 592.74 g/mol. Its IUPAC name is N-[5-[[2-[2-(tert-butylamino)ethyl]-2-methylmorpholin-4-yl]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[5-[[2-[2-(tert-butylamino)ethyl]-2-methylmorpholin-4-yl]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
• PubChem CID: 164723639
• Molecular Formula: C32H42F2N8O
• Molecular Weight: 592.74 g/mol
• Exact Mass: 592.34
• IUPAC Name: N-[5-[[2-[2-(tert-butylamino)ethyl]-2-methylmorpholin-4-yl]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
• SMILES: Cc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCOC(C)(CCNC(C)(C)C)C5)cn4)ncc3F)cc2n1C(C)C
• InChI: InChI=1S/C32H42F2N8O/c1-20(2)42-21(3)38-29-24(33)14-23(15-26(29)42)28-25(34)17-36-30(40-28)39-27-9-8-22(16-35-27)18-41-12-13-43-32(7,19-41)10-11-37-31(4,5)6/h8-9,14-17,20,37H,10-13,18-19H2,1-7H3,(H,35,36,39,40)
• InChIKey: VSFPQEOFGZKCHL-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 93.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.74
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[5-[[2-[2-(tert-butylamino)ethyl]-2-methylmorpholin-4-yl]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine?

The IUPAC name of N-[5-[[2-[2-(tert-butylamino)ethyl]-2-methylmorpholin-4-yl]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine (CID 164723639) is N-[5-[[2-[2-(tert-butylamino)ethyl]-2-methylmorpholin-4-yl]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine.

What is the SMILES notation for N-[5-[[2-[2-(tert-butylamino)ethyl]-2-methylmorpholin-4-yl]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine?

The canonical SMILES for N-[5-[[2-[2-(tert-butylamino)ethyl]-2-methylmorpholin-4-yl]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine is Cc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCOC(C)(CCNC(C)(C)C)C5)cn4)ncc3F)cc2n1C(C)C.

What is the InChIKey of N-[5-[[2-[2-(tert-butylamino)ethyl]-2-methylmorpholin-4-yl]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine?

The InChIKey is VSFPQEOFGZKCHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42F2N8O/c1-20(2)42-21(3)38-29-24(33)14-23(15-26(29)42)28-25(34)17-36-30(40-28)39-27-9-8-22(16-35-27)18-41-12-13-43-32(7,19-41)10-11-37-31(4,5)6/h8-9,14-17,20,37H,10-13,18-19H2,1-7H3,(H,35,36,39,40).

What are the key properties of N-[5-[[2-[2-(tert-butylamino)ethyl]-2-methylmorpholin-4-yl]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine?

N-[5-[[2-[2-(tert-butylamino)ethyl]-2-methylmorpholin-4-yl]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine has a molecular weight of 592.74 g/mol, XLogP of 6.17, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[2-[2-(tert-butylamino)ethyl]-2-methylmorpholin-4-yl]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine is sourced from PubChem (CID 164723639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).