4-[4-[6-[cyclopropyl-[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-5-fluoro-1-methylpyrimidin-2-one

C27H31F2N7O2 — CID 166581092

IUPAC4-[4-[6-[cyclopropyl-[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-5-fluoro-1-methylpyrimidin-2-one
SMILESCn1cc(F)c(-c2ccc(-c3ncc(N(C4CC4)[C@@H]4C[C@@]5(C)CCC[C@](C)(N5)[C@@H]4F)nn3)c(O)c2)nc1=O
InChIInChI=1S/C27H31F2N7O2/c1-26-9-4-10-27(2,34-26)23(29)19(12-26)36(16-6-7-16)21-13-30-24(33-32-21)17-8-5-15(11-20(17)37)22-18(28)14-35(3)25(38)31-22/h5,8,11,13-14,16,19,23,34,37H,4,6-7,9-10,12H2,1-3H3/t19-,23-,26-,27+/m1/s1
InChIKeyGHDLVVBKVXDQMO-HCVBUVEASA-N
MW523.59 g/mol
LogP3.51
Rot. Bonds5

About 4-[4-[6-[cyclopropyl-[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-5-fluoro-1-methylpyrimidin-2-one

4-[4-[6-[cyclopropyl-[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-5-fluoro-1-methylpyrimidin-2-one (PubChem CID 166581092) has the molecular formula C27H31F2N7O2 and a molecular weight of 523.59 g/mol. Its IUPAC name is 4-[4-[6-[cyclopropyl-[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-5-fluoro-1-methylpyrimidin-2-one.

Molecular Properties

Compound Name4-[4-[6-[cyclopropyl-[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-5-fluoro-1-methylpyrimidin-2-one
PubChem CID166581092
Molecular FormulaC27H31F2N7O2
Molecular Weight523.59 g/mol
Exact Mass523.25
IUPAC Name4-[4-[6-[cyclopropyl-[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-5-fluoro-1-methylpyrimidin-2-one
SMILESCn1cc(F)c(-c2ccc(-c3ncc(N(C4CC4)[C@@H]4C[C@@]5(C)CCC[C@](C)(N5)[C@@H]4F)nn3)c(O)c2)nc1=O
InChIInChI=1S/C27H31F2N7O2/c1-26-9-4-10-27(2,34-26)23(29)19(12-26)36(16-6-7-16)21-13-30-24(33-32-21)17-8-5-15(11-20(17)37)22-18(28)14-35(3)25(38)31-22/h5,8,11,13-14,16,19,23,34,37H,4,6-7,9-10,12H2,1-3H3/t19-,23-,26-,27+/m1/s1
InChIKeyGHDLVVBKVXDQMO-HCVBUVEASA-N
XLogP3.51
TPSA109.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.59
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[4-[6-[cyclopropyl-[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-5-fluoro-1-methylpyrimidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-[cyclopropyl-[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-5-fluoro-1-methylpyrimidin-2-one?
The IUPAC name of 4-[4-[6-[cyclopropyl-[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-5-fluoro-1-methylpyrimidin-2-one (CID 166581092) is 4-[4-[6-[cyclopropyl-[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-5-fluoro-1-methylpyrimidin-2-one.
What is the SMILES notation for 4-[4-[6-[cyclopropyl-[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-5-fluoro-1-methylpyrimidin-2-one?
The canonical SMILES for 4-[4-[6-[cyclopropyl-[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-5-fluoro-1-methylpyrimidin-2-one is Cn1cc(F)c(-c2ccc(-c3ncc(N(C4CC4)[C@@H]4C[C@@]5(C)CCC[C@](C)(N5)[C@@H]4F)nn3)c(O)c2)nc1=O.
What is the InChIKey of 4-[4-[6-[cyclopropyl-[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-5-fluoro-1-methylpyrimidin-2-one?
The InChIKey is GHDLVVBKVXDQMO-HCVBUVEASA-N. The full InChI is InChI=1S/C27H31F2N7O2/c1-26-9-4-10-27(2,34-26)23(29)19(12-26)36(16-6-7-16)21-13-30-24(33-32-21)17-8-5-15(11-20(17)37)22-18(28)14-35(3)25(38)31-22/h5,8,11,13-14,16,19,23,34,37H,4,6-7,9-10,12H2,1-3H3/t19-,23-,26-,27+/m1/s1.
What are the key properties of 4-[4-[6-[cyclopropyl-[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-5-fluoro-1-methylpyrimidin-2-one?
4-[4-[6-[cyclopropyl-[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-5-fluoro-1-methylpyrimidin-2-one has a molecular weight of 523.59 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-[cyclopropyl-[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-5-fluoro-1-methylpyrimidin-2-one is sourced from PubChem (CID 166581092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).