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

C25H28F2N8O — CID 118859730

IUPAC[(2S)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-2-yl]methanol
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc(N5CCNC[C@H]5CO)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C25H28F2N8O/c1-14(2)35-15(3)31-24-19(26)8-16(9-21(24)35)23-20(27)12-30-25(33-23)32-22-5-4-17(11-29-22)34-7-6-28-10-18(34)13-36/h4-5,8-9,11-12,14,18,28,36H,6-7,10,13H2,1-3H3,(H,29,30,32,33)/t18-/m0/s1
InChIKeyYMMAKFSAHKPJAD-SFHVURJKSA-N
MW494.55 g/mol
LogP3.57
Rot. Bonds6

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

[(2S)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-2-yl]methanol (PubChem CID 118859730) has the molecular formula C25H28F2N8O and a molecular weight of 494.55 g/mol. Its IUPAC name is [(2S)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-2-yl]methanol
PubChem CID118859730
Molecular FormulaC25H28F2N8O
Molecular Weight494.55 g/mol
Exact Mass494.24
IUPAC Name[(2S)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-2-yl]methanol
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc(N5CCNC[C@H]5CO)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C25H28F2N8O/c1-14(2)35-15(3)31-24-19(26)8-16(9-21(24)35)23-20(27)12-30-25(33-23)32-22-5-4-17(11-29-22)34-7-6-28-10-18(34)13-36/h4-5,8-9,11-12,14,18,28,36H,6-7,10,13H2,1-3H3,(H,29,30,32,33)/t18-/m0/s1
InChIKeyYMMAKFSAHKPJAD-SFHVURJKSA-N
XLogP3.57
TPSA104.02 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-2-yl]methanol?
The IUPAC name of [(2S)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-2-yl]methanol (CID 118859730) is [(2S)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-2-yl]methanol.
What is the SMILES notation for [(2S)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-2-yl]methanol?
The canonical SMILES for [(2S)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-2-yl]methanol is Cc1nc2c(F)cc(-c3nc(Nc4ccc(N5CCNC[C@H]5CO)cn4)ncc3F)cc2n1C(C)C.
What is the InChIKey of [(2S)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-2-yl]methanol?
The InChIKey is YMMAKFSAHKPJAD-SFHVURJKSA-N. The full InChI is InChI=1S/C25H28F2N8O/c1-14(2)35-15(3)31-24-19(26)8-16(9-21(24)35)23-20(27)12-30-25(33-23)32-22-5-4-17(11-29-22)34-7-6-28-10-18(34)13-36/h4-5,8-9,11-12,14,18,28,36H,6-7,10,13H2,1-3H3,(H,29,30,32,33)/t18-/m0/s1.
What are the key properties of [(2S)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-2-yl]methanol?
[(2S)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-2-yl]methanol has a molecular weight of 494.55 g/mol, XLogP of 3.57, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-2-yl]methanol is sourced from PubChem (CID 118859730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).