5-(5-fluoro-2-methoxy-1,2-dihydropyrimidin-6-yl)-2-[6-[methyl-[(1R,3S,5S)-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]phenol

C24H30FN7O2 — CID 167305781

IUPAC5-(5-fluoro-2-methoxy-1,2-dihydropyrimidin-6-yl)-2-[6-[methyl-[(1R,3S,5S)-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]phenol
SMILESCOC1N=CC(F)=C(c2ccc(-c3ncc(N(C)[C@H]4C[C@@H]5CCC[C@](C)(C4)N5)nn3)c(O)c2)N1
InChIInChI=1S/C24H30FN7O2/c1-24-8-4-5-15(29-24)10-16(11-24)32(2)20-13-26-22(31-30-20)17-7-6-14(9-19(17)33)21-18(25)12-27-23(28-21)34-3/h6-7,9,12-13,15-16,23,28-29,33H,4-5,8,10-11H2,1-3H3/t15-,16-,23?,24+/m0/s1
InChIKeyJNPPWJWIYXRFHY-GWZGQBEWSA-N
MW467.55 g/mol
LogP2.99
Rot. Bonds5

About 5-(5-fluoro-2-methoxy-1,2-dihydropyrimidin-6-yl)-2-[6-[methyl-[(1R,3S,5S)-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]phenol

5-(5-fluoro-2-methoxy-1,2-dihydropyrimidin-6-yl)-2-[6-[methyl-[(1R,3S,5S)-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]phenol (PubChem CID 167305781) has the molecular formula C24H30FN7O2 and a molecular weight of 467.55 g/mol. Its IUPAC name is 5-(5-fluoro-2-methoxy-1,2-dihydropyrimidin-6-yl)-2-[6-[methyl-[(1R,3S,5S)-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]phenol.

Molecular Properties

Compound Name5-(5-fluoro-2-methoxy-1,2-dihydropyrimidin-6-yl)-2-[6-[methyl-[(1R,3S,5S)-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]phenol
PubChem CID167305781
Molecular FormulaC24H30FN7O2
Molecular Weight467.55 g/mol
Exact Mass467.24
IUPAC Name5-(5-fluoro-2-methoxy-1,2-dihydropyrimidin-6-yl)-2-[6-[methyl-[(1R,3S,5S)-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]phenol
SMILESCOC1N=CC(F)=C(c2ccc(-c3ncc(N(C)[C@H]4C[C@@H]5CCC[C@](C)(C4)N5)nn3)c(O)c2)N1
InChIInChI=1S/C24H30FN7O2/c1-24-8-4-5-15(29-24)10-16(11-24)32(2)20-13-26-22(31-30-20)17-7-6-14(9-19(17)33)21-18(25)12-27-23(28-21)34-3/h6-7,9,12-13,15-16,23,28-29,33H,4-5,8,10-11H2,1-3H3/t15-,16-,23?,24+/m0/s1
InChIKeyJNPPWJWIYXRFHY-GWZGQBEWSA-N
XLogP2.99
TPSA107.79 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-(5-fluoro-2-methoxy-1,2-dihydropyrimidin-6-yl)-2-[6-[methyl-[(1R,3S,5S)-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]phenol?
The IUPAC name of 5-(5-fluoro-2-methoxy-1,2-dihydropyrimidin-6-yl)-2-[6-[methyl-[(1R,3S,5S)-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]phenol (CID 167305781) is 5-(5-fluoro-2-methoxy-1,2-dihydropyrimidin-6-yl)-2-[6-[methyl-[(1R,3S,5S)-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]phenol.
What is the SMILES notation for 5-(5-fluoro-2-methoxy-1,2-dihydropyrimidin-6-yl)-2-[6-[methyl-[(1R,3S,5S)-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]phenol?
The canonical SMILES for 5-(5-fluoro-2-methoxy-1,2-dihydropyrimidin-6-yl)-2-[6-[methyl-[(1R,3S,5S)-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]phenol is COC1N=CC(F)=C(c2ccc(-c3ncc(N(C)[C@H]4C[C@@H]5CCC[C@](C)(C4)N5)nn3)c(O)c2)N1.
What is the InChIKey of 5-(5-fluoro-2-methoxy-1,2-dihydropyrimidin-6-yl)-2-[6-[methyl-[(1R,3S,5S)-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]phenol?
The InChIKey is JNPPWJWIYXRFHY-GWZGQBEWSA-N. The full InChI is InChI=1S/C24H30FN7O2/c1-24-8-4-5-15(29-24)10-16(11-24)32(2)20-13-26-22(31-30-20)17-7-6-14(9-19(17)33)21-18(25)12-27-23(28-21)34-3/h6-7,9,12-13,15-16,23,28-29,33H,4-5,8,10-11H2,1-3H3/t15-,16-,23?,24+/m0/s1.
What are the key properties of 5-(5-fluoro-2-methoxy-1,2-dihydropyrimidin-6-yl)-2-[6-[methyl-[(1R,3S,5S)-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]phenol?
5-(5-fluoro-2-methoxy-1,2-dihydropyrimidin-6-yl)-2-[6-[methyl-[(1R,3S,5S)-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]phenol has a molecular weight of 467.55 g/mol, XLogP of 2.99, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-fluoro-2-methoxy-1,2-dihydropyrimidin-6-yl)-2-[6-[methyl-[(1R,3S,5S)-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]phenol is sourced from PubChem (CID 167305781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).