5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[(3R)-oxolan-3-yl]oxymethyl]-2-pyridinyl]pyrimidin-2-amine

C25H26F2N6O2 — CID 118859817

IUPAC5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[(3R)-oxolan-3-yl]oxymethyl]-2-pyridinyl]pyrimidin-2-amine
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc(CO[C@@H]5CCOC5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C25H26F2N6O2/c1-14(2)33-15(3)30-24-19(26)8-17(9-21(24)33)23-20(27)11-29-25(32-23)31-22-5-4-16(10-28-22)12-35-18-6-7-34-13-18/h4-5,8-11,14,18H,6-7,12-13H2,1-3H3,(H,28,29,31,32)/t18-/m1/s1
InChIKeyBZOBGCBXIHIQDV-GOSISDBHSA-N
MW480.52 g/mol
LogP5.10
Rot. Bonds7

About 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[(3R)-oxolan-3-yl]oxymethyl]-2-pyridinyl]pyrimidin-2-amine

5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[(3R)-oxolan-3-yl]oxymethyl]-2-pyridinyl]pyrimidin-2-amine (PubChem CID 118859817) has the molecular formula C25H26F2N6O2 and a molecular weight of 480.52 g/mol. Its IUPAC name is 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[(3R)-oxolan-3-yl]oxymethyl]-2-pyridinyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[(3R)-oxolan-3-yl]oxymethyl]-2-pyridinyl]pyrimidin-2-amine
PubChem CID118859817
Molecular FormulaC25H26F2N6O2
Molecular Weight480.52 g/mol
Exact Mass480.21
IUPAC Name5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[(3R)-oxolan-3-yl]oxymethyl]-2-pyridinyl]pyrimidin-2-amine
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc(CO[C@@H]5CCOC5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C25H26F2N6O2/c1-14(2)33-15(3)30-24-19(26)8-17(9-21(24)33)23-20(27)11-29-25(32-23)31-22-5-4-16(10-28-22)12-35-18-6-7-34-13-18/h4-5,8-11,14,18H,6-7,12-13H2,1-3H3,(H,28,29,31,32)/t18-/m1/s1
InChIKeyBZOBGCBXIHIQDV-GOSISDBHSA-N
XLogP5.10
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.52
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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-[[(3R)-oxolan-3-yl]oxymethyl]-2-pyridinyl]pyrimidin-2-amine?
The IUPAC name of 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[(3R)-oxolan-3-yl]oxymethyl]-2-pyridinyl]pyrimidin-2-amine (CID 118859817) is 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[(3R)-oxolan-3-yl]oxymethyl]-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-[[(3R)-oxolan-3-yl]oxymethyl]-2-pyridinyl]pyrimidin-2-amine?
The canonical SMILES for 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[(3R)-oxolan-3-yl]oxymethyl]-2-pyridinyl]pyrimidin-2-amine is Cc1nc2c(F)cc(-c3nc(Nc4ccc(CO[C@@H]5CCOC5)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-[[(3R)-oxolan-3-yl]oxymethyl]-2-pyridinyl]pyrimidin-2-amine?
The InChIKey is BZOBGCBXIHIQDV-GOSISDBHSA-N. The full InChI is InChI=1S/C25H26F2N6O2/c1-14(2)33-15(3)30-24-19(26)8-17(9-21(24)33)23-20(27)11-29-25(32-23)31-22-5-4-16(10-28-22)12-35-18-6-7-34-13-18/h4-5,8-11,14,18H,6-7,12-13H2,1-3H3,(H,28,29,31,32)/t18-/m1/s1.
What are the key properties of 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[(3R)-oxolan-3-yl]oxymethyl]-2-pyridinyl]pyrimidin-2-amine?
5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[(3R)-oxolan-3-yl]oxymethyl]-2-pyridinyl]pyrimidin-2-amine has a molecular weight of 480.52 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 8 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-[[(3R)-oxolan-3-yl]oxymethyl]-2-pyridinyl]pyrimidin-2-amine is sourced from PubChem (CID 118859817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).