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

C32H39F3N8O — CID 146327261

IUPAC5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[(2R)-2-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-2-methylmorpholin-4-yl]methyl]-2-pyridinyl]pyrimidin-2-amine
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCO[C@](C)(CCN6CC[C@@H](F)C6)C5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C32H39F3N8O/c1-20(2)43-21(3)38-30-25(34)13-23(14-27(30)43)29-26(35)16-37-31(40-29)39-28-6-5-22(15-36-28)17-42-11-12-44-32(4,19-42)8-10-41-9-7-24(33)18-41/h5-6,13-16,20,24H,7-12,17-19H2,1-4H3,(H,36,37,39,40)/t24-,32-/m1/s1
InChIKeySGRNHFMMZNVMGV-GPNASLBKSA-N
MW608.71 g/mol
LogP5.82
Rot. Bonds9

About 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[(2R)-2-[2-[(3R)-3-fluoropyrrolidin-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-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-2-methylmorpholin-4-yl]methyl]-2-pyridinyl]pyrimidin-2-amine (PubChem CID 146327261) has the molecular formula C32H39F3N8O and a molecular weight of 608.71 g/mol. Its IUPAC name is 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[(2R)-2-[2-[(3R)-3-fluoropyrrolidin-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-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-2-methylmorpholin-4-yl]methyl]-2-pyridinyl]pyrimidin-2-amine
PubChem CID146327261
Molecular FormulaC32H39F3N8O
Molecular Weight608.71 g/mol
Exact Mass608.32
IUPAC Name5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[(2R)-2-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-2-methylmorpholin-4-yl]methyl]-2-pyridinyl]pyrimidin-2-amine
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCO[C@](C)(CCN6CC[C@@H](F)C6)C5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C32H39F3N8O/c1-20(2)43-21(3)38-30-25(34)13-23(14-27(30)43)29-26(35)16-37-31(40-29)39-28-6-5-22(15-36-28)17-42-11-12-44-32(4,19-42)8-10-41-9-7-24(33)18-41/h5-6,13-16,20,24H,7-12,17-19H2,1-4H3,(H,36,37,39,40)/t24-,32-/m1/s1
InChIKeySGRNHFMMZNVMGV-GPNASLBKSA-N
XLogP5.82
TPSA84.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.71
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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-[2-[(3R)-3-fluoropyrrolidin-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-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-2-methylmorpholin-4-yl]methyl]-2-pyridinyl]pyrimidin-2-amine (CID 146327261) is 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[(2R)-2-[2-[(3R)-3-fluoropyrrolidin-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-[(3R)-3-fluoropyrrolidin-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-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-2-methylmorpholin-4-yl]methyl]-2-pyridinyl]pyrimidin-2-amine is Cc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCO[C@](C)(CCN6CC[C@@H](F)C6)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-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-2-methylmorpholin-4-yl]methyl]-2-pyridinyl]pyrimidin-2-amine?
The InChIKey is SGRNHFMMZNVMGV-GPNASLBKSA-N. The full InChI is InChI=1S/C32H39F3N8O/c1-20(2)43-21(3)38-30-25(34)13-23(14-27(30)43)29-26(35)16-37-31(40-29)39-28-6-5-22(15-36-28)17-42-11-12-44-32(4,19-42)8-10-41-9-7-24(33)18-41/h5-6,13-16,20,24H,7-12,17-19H2,1-4H3,(H,36,37,39,40)/t24-,32-/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-[(3R)-3-fluoropyrrolidin-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-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-2-methylmorpholin-4-yl]methyl]-2-pyridinyl]pyrimidin-2-amine has a molecular weight of 608.71 g/mol, XLogP of 5.82, 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-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-2-methylmorpholin-4-yl]methyl]-2-pyridinyl]pyrimidin-2-amine is sourced from PubChem (CID 146327261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).