1-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-hydroxypropan-1-one

C26H27F2N7O2 — CID 130196659

IUPAC1-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-hydroxypropan-1-one
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(C(=O)CCO)C5)ncc3F)cc2n1C(C)C
InChIInChI=1S/C26H27F2N7O2/c1-14(2)35-15(3)30-25-18(27)10-17(11-21(25)35)24-19(28)12-29-26(33-24)32-22-5-4-16-13-34(23(37)7-9-36)8-6-20(16)31-22/h4-5,10-12,14,36H,6-9,13H2,1-3H3,(H,29,31,32,33)
InChIKeyJDIAYVMOUUKPNK-UHFFFAOYSA-N
MW507.55 g/mol
LogP4.07
Rot. Bonds6

About 1-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-hydroxypropan-1-one

1-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-hydroxypropan-1-one (PubChem CID 130196659) has the molecular formula C26H27F2N7O2 and a molecular weight of 507.55 g/mol. Its IUPAC name is 1-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-hydroxypropan-1-one.

Molecular Properties

Compound Name1-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-hydroxypropan-1-one
PubChem CID130196659
Molecular FormulaC26H27F2N7O2
Molecular Weight507.55 g/mol
Exact Mass507.22
IUPAC Name1-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-hydroxypropan-1-one
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(C(=O)CCO)C5)ncc3F)cc2n1C(C)C
InChIInChI=1S/C26H27F2N7O2/c1-14(2)35-15(3)30-25-18(27)10-17(11-21(25)35)24-19(28)12-29-26(33-24)32-22-5-4-16-13-34(23(37)7-9-36)8-6-20(16)31-22/h4-5,10-12,14,36H,6-9,13H2,1-3H3,(H,29,31,32,33)
InChIKeyJDIAYVMOUUKPNK-UHFFFAOYSA-N
XLogP4.07
TPSA109.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.55
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-hydroxypropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-hydroxypropan-1-one?
The IUPAC name of 1-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-hydroxypropan-1-one (CID 130196659) is 1-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-hydroxypropan-1-one.
What is the SMILES notation for 1-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-hydroxypropan-1-one?
The canonical SMILES for 1-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-hydroxypropan-1-one is Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(C(=O)CCO)C5)ncc3F)cc2n1C(C)C.
What is the InChIKey of 1-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-hydroxypropan-1-one?
The InChIKey is JDIAYVMOUUKPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N7O2/c1-14(2)35-15(3)30-25-18(27)10-17(11-21(25)35)24-19(28)12-29-26(33-24)32-22-5-4-16-13-34(23(37)7-9-36)8-6-20(16)31-22/h4-5,10-12,14,36H,6-9,13H2,1-3H3,(H,29,31,32,33).
What are the key properties of 1-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-hydroxypropan-1-one?
1-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-hydroxypropan-1-one has a molecular weight of 507.55 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-hydroxypropan-1-one is sourced from PubChem (CID 130196659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).