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

C31H38F2N8O — CID 146327215

IUPACN-[5-[[(2R)-2-[2-(azetidin-1-yl)ethyl]-2-methylmorpholin-4-yl]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCO[C@](C)(CCN6CCC6)C5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C31H38F2N8O/c1-20(2)41-21(3)36-29-24(32)14-23(15-26(29)41)28-25(33)17-35-30(38-28)37-27-7-6-22(16-34-27)18-40-12-13-42-31(4,19-40)8-11-39-9-5-10-39/h6-7,14-17,20H,5,8-13,18-19H2,1-4H3,(H,34,35,37,38)/t31-/m1/s1
InChIKeyBRMINHBWXYSTLB-WJOKGBTCSA-N
MW576.70 g/mol
LogP5.49
Rot. Bonds9

About N-[5-[[(2R)-2-[2-(azetidin-1-yl)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-[[(2R)-2-[2-(azetidin-1-yl)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 146327215) has the molecular formula C31H38F2N8O and a molecular weight of 576.70 g/mol. Its IUPAC name is N-[5-[[(2R)-2-[2-(azetidin-1-yl)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 NameN-[5-[[(2R)-2-[2-(azetidin-1-yl)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 CID146327215
Molecular FormulaC31H38F2N8O
Molecular Weight576.70 g/mol
Exact Mass576.31
IUPAC NameN-[5-[[(2R)-2-[2-(azetidin-1-yl)ethyl]-2-methylmorpholin-4-yl]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCO[C@](C)(CCN6CCC6)C5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C31H38F2N8O/c1-20(2)41-21(3)36-29-24(32)14-23(15-26(29)41)28-25(33)17-35-30(38-28)37-27-7-6-22(16-34-27)18-40-12-13-42-31(4,19-40)8-11-39-9-5-10-39/h6-7,14-17,20H,5,8-13,18-19H2,1-4H3,(H,34,35,37,38)/t31-/m1/s1
InChIKeyBRMINHBWXYSTLB-WJOKGBTCSA-N
XLogP5.49
TPSA84.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.70
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[(2R)-2-[2-(azetidin-1-yl)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-[[(2R)-2-[2-(azetidin-1-yl)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 146327215) is N-[5-[[(2R)-2-[2-(azetidin-1-yl)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-[[(2R)-2-[2-(azetidin-1-yl)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-[[(2R)-2-[2-(azetidin-1-yl)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(CN5CCO[C@](C)(CCN6CCC6)C5)cn4)ncc3F)cc2n1C(C)C.
What is the InChIKey of N-[5-[[(2R)-2-[2-(azetidin-1-yl)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 BRMINHBWXYSTLB-WJOKGBTCSA-N. The full InChI is InChI=1S/C31H38F2N8O/c1-20(2)41-21(3)36-29-24(32)14-23(15-26(29)41)28-25(33)17-35-30(38-28)37-27-7-6-22(16-34-27)18-40-12-13-42-31(4,19-40)8-11-39-9-5-10-39/h6-7,14-17,20H,5,8-13,18-19H2,1-4H3,(H,34,35,37,38)/t31-/m1/s1.
What are the key properties of N-[5-[[(2R)-2-[2-(azetidin-1-yl)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-[[(2R)-2-[2-(azetidin-1-yl)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 576.70 g/mol, XLogP of 5.49, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[(2R)-2-[2-(azetidin-1-yl)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 146327215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).