1-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperidin-4-ol

C26H29F2N7O — CID 118859725

IUPAC1-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperidin-4-ol
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCC(O)CC5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C26H29F2N7O/c1-15(2)35-16(3)31-25-20(27)10-18(11-22(25)35)24-21(28)13-30-26(33-24)32-23-5-4-17(12-29-23)14-34-8-6-19(36)7-9-34/h4-5,10-13,15,19,36H,6-9,14H2,1-3H3,(H,29,30,32,33)
InChIKeyORJRWXROJKNDKM-UHFFFAOYSA-N
MW493.56 g/mol
LogP4.76
Rot. Bonds6

About 1-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperidin-4-ol

1-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperidin-4-ol (PubChem CID 118859725) has the molecular formula C26H29F2N7O and a molecular weight of 493.56 g/mol. Its IUPAC name is 1-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperidin-4-ol
PubChem CID118859725
Molecular FormulaC26H29F2N7O
Molecular Weight493.56 g/mol
Exact Mass493.24
IUPAC Name1-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperidin-4-ol
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCC(O)CC5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C26H29F2N7O/c1-15(2)35-16(3)31-25-20(27)10-18(11-22(25)35)24-21(28)13-30-26(33-24)32-23-5-4-17(12-29-23)14-34-8-6-19(36)7-9-34/h4-5,10-13,15,19,36H,6-9,14H2,1-3H3,(H,29,30,32,33)
InChIKeyORJRWXROJKNDKM-UHFFFAOYSA-N
XLogP4.76
TPSA91.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperidin-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperidin-4-ol?
The IUPAC name of 1-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperidin-4-ol (CID 118859725) is 1-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperidin-4-ol.
What is the SMILES notation for 1-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperidin-4-ol?
The canonical SMILES for 1-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperidin-4-ol is Cc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCC(O)CC5)cn4)ncc3F)cc2n1C(C)C.
What is the InChIKey of 1-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperidin-4-ol?
The InChIKey is ORJRWXROJKNDKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N7O/c1-15(2)35-16(3)31-25-20(27)10-18(11-22(25)35)24-21(28)13-30-26(33-24)32-23-5-4-17(12-29-23)14-34-8-6-19(36)7-9-34/h4-5,10-13,15,19,36H,6-9,14H2,1-3H3,(H,29,30,32,33).
What are the key properties of 1-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperidin-4-ol?
1-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperidin-4-ol has a molecular weight of 493.56 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperidin-4-ol is sourced from PubChem (CID 118859725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).