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

C31H38F2N8O — CID 146327257

IUPAC5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[(2R)-2-methyl-2-[2-(2-methylaziridin-1-yl)ethyl]morpholin-4-yl]methyl]-2-pyridinyl]pyrimidin-2-amine
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCO[C@](C)(CCN6CC6C)C5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C31H38F2N8O/c1-19(2)41-21(4)36-29-24(32)12-23(13-26(29)41)28-25(33)15-35-30(38-28)37-27-7-6-22(14-34-27)17-39-10-11-42-31(5,18-39)8-9-40-16-20(40)3/h6-7,12-15,19-20H,8-11,16-18H2,1-5H3,(H,34,35,37,38)/t20?,31-,40?/m1/s1
InChIKeyVIKJTVYWCWGEBS-IAOIAAPNSA-N
MW576.70 g/mol
LogP5.48
Rot. Bonds9

About 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[(2R)-2-methyl-2-[2-(2-methylaziridin-1-yl)ethyl]morpholin-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-methyl-2-[2-(2-methylaziridin-1-yl)ethyl]morpholin-4-yl]methyl]-2-pyridinyl]pyrimidin-2-amine (PubChem CID 146327257) has the molecular formula C31H38F2N8O and a molecular weight of 576.70 g/mol. Its IUPAC name is 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[(2R)-2-methyl-2-[2-(2-methylaziridin-1-yl)ethyl]morpholin-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-methyl-2-[2-(2-methylaziridin-1-yl)ethyl]morpholin-4-yl]methyl]-2-pyridinyl]pyrimidin-2-amine
PubChem CID146327257
Molecular FormulaC31H38F2N8O
Molecular Weight576.70 g/mol
Exact Mass576.31
IUPAC Name5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[(2R)-2-methyl-2-[2-(2-methylaziridin-1-yl)ethyl]morpholin-4-yl]methyl]-2-pyridinyl]pyrimidin-2-amine
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCO[C@](C)(CCN6CC6C)C5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C31H38F2N8O/c1-19(2)41-21(4)36-29-24(32)12-23(13-26(29)41)28-25(33)15-35-30(38-28)37-27-7-6-22(14-34-27)17-39-10-11-42-31(5,18-39)8-9-40-16-20(40)3/h6-7,12-15,19-20H,8-11,16-18H2,1-5H3,(H,34,35,37,38)/t20?,31-,40?/m1/s1
InChIKeyVIKJTVYWCWGEBS-IAOIAAPNSA-N
XLogP5.48
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.70
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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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-methyl-2-[2-(2-methylaziridin-1-yl)ethyl]morpholin-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-methyl-2-[2-(2-methylaziridin-1-yl)ethyl]morpholin-4-yl]methyl]-2-pyridinyl]pyrimidin-2-amine (CID 146327257) is 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[(2R)-2-methyl-2-[2-(2-methylaziridin-1-yl)ethyl]morpholin-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-methyl-2-[2-(2-methylaziridin-1-yl)ethyl]morpholin-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-methyl-2-[2-(2-methylaziridin-1-yl)ethyl]morpholin-4-yl]methyl]-2-pyridinyl]pyrimidin-2-amine is Cc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCO[C@](C)(CCN6CC6C)C5)cn4)ncc3F)cc2n1C(C)C.
What is the InChIKey of 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[(2R)-2-methyl-2-[2-(2-methylaziridin-1-yl)ethyl]morpholin-4-yl]methyl]-2-pyridinyl]pyrimidin-2-amine?
The InChIKey is VIKJTVYWCWGEBS-IAOIAAPNSA-N. The full InChI is InChI=1S/C31H38F2N8O/c1-19(2)41-21(4)36-29-24(32)12-23(13-26(29)41)28-25(33)15-35-30(38-28)37-27-7-6-22(14-34-27)17-39-10-11-42-31(5,18-39)8-9-40-16-20(40)3/h6-7,12-15,19-20H,8-11,16-18H2,1-5H3,(H,34,35,37,38)/t20?,31-,40?/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-methyl-2-[2-(2-methylaziridin-1-yl)ethyl]morpholin-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-methyl-2-[2-(2-methylaziridin-1-yl)ethyl]morpholin-4-yl]methyl]-2-pyridinyl]pyrimidin-2-amine has a molecular weight of 576.70 g/mol, XLogP of 5.48, 9 rotatable bonds, 1 hydrogen bond donors, and 9 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-methyl-2-[2-(2-methylaziridin-1-yl)ethyl]morpholin-4-yl]methyl]-2-pyridinyl]pyrimidin-2-amine is sourced from PubChem (CID 146327257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).