(4-fluorophenyl)-[(2R)-4-(5-methoxy-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)piperazin-2-yl]methanol

C24H23FN6O2 — CID 90100047

IUPAC(4-fluorophenyl)-[(2R)-4-(5-methoxy-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)piperazin-2-yl]methanol
SMILESCOc1cncc2nc(-c3ccncc3)nc(N3CCN[C@@H](C(O)c4ccc(F)cc4)C3)c12
InChIInChI=1S/C24H23FN6O2/c1-33-20-13-27-12-18-21(20)24(30-23(29-18)16-6-8-26-9-7-16)31-11-10-28-19(14-31)22(32)15-2-4-17(25)5-3-15/h2-9,12-13,19,22,28,32H,10-11,14H2,1H3/t19-,22?/m1/s1
InChIKeyJWGSWWINHNPYMY-LCQOSCCDSA-N
MW446.49 g/mol
LogP2.75
Rot. Bonds5

About (4-fluorophenyl)-[(2R)-4-(5-methoxy-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)piperazin-2-yl]methanol

(4-fluorophenyl)-[(2R)-4-(5-methoxy-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)piperazin-2-yl]methanol (PubChem CID 90100047) has the molecular formula C24H23FN6O2 and a molecular weight of 446.49 g/mol. Its IUPAC name is (4-fluorophenyl)-[(2R)-4-(5-methoxy-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)piperazin-2-yl]methanol.

Molecular Properties

Compound Name(4-fluorophenyl)-[(2R)-4-(5-methoxy-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)piperazin-2-yl]methanol
PubChem CID90100047
Molecular FormulaC24H23FN6O2
Molecular Weight446.49 g/mol
Exact Mass446.19
IUPAC Name(4-fluorophenyl)-[(2R)-4-(5-methoxy-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)piperazin-2-yl]methanol
SMILESCOc1cncc2nc(-c3ccncc3)nc(N3CCN[C@@H](C(O)c4ccc(F)cc4)C3)c12
InChIInChI=1S/C24H23FN6O2/c1-33-20-13-27-12-18-21(20)24(30-23(29-18)16-6-8-26-9-7-16)31-11-10-28-19(14-31)22(32)15-2-4-17(25)5-3-15/h2-9,12-13,19,22,28,32H,10-11,14H2,1H3/t19-,22?/m1/s1
InChIKeyJWGSWWINHNPYMY-LCQOSCCDSA-N
XLogP2.75
TPSA96.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-[(2R)-4-(5-methoxy-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)piperazin-2-yl]methanol?
The IUPAC name of (4-fluorophenyl)-[(2R)-4-(5-methoxy-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)piperazin-2-yl]methanol (CID 90100047) is (4-fluorophenyl)-[(2R)-4-(5-methoxy-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)piperazin-2-yl]methanol.
What is the SMILES notation for (4-fluorophenyl)-[(2R)-4-(5-methoxy-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)piperazin-2-yl]methanol?
The canonical SMILES for (4-fluorophenyl)-[(2R)-4-(5-methoxy-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)piperazin-2-yl]methanol is COc1cncc2nc(-c3ccncc3)nc(N3CCN[C@@H](C(O)c4ccc(F)cc4)C3)c12.
What is the InChIKey of (4-fluorophenyl)-[(2R)-4-(5-methoxy-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)piperazin-2-yl]methanol?
The InChIKey is JWGSWWINHNPYMY-LCQOSCCDSA-N. The full InChI is InChI=1S/C24H23FN6O2/c1-33-20-13-27-12-18-21(20)24(30-23(29-18)16-6-8-26-9-7-16)31-11-10-28-19(14-31)22(32)15-2-4-17(25)5-3-15/h2-9,12-13,19,22,28,32H,10-11,14H2,1H3/t19-,22?/m1/s1.
What are the key properties of (4-fluorophenyl)-[(2R)-4-(5-methoxy-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)piperazin-2-yl]methanol?
(4-fluorophenyl)-[(2R)-4-(5-methoxy-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)piperazin-2-yl]methanol has a molecular weight of 446.49 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-[(2R)-4-(5-methoxy-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)piperazin-2-yl]methanol is sourced from PubChem (CID 90100047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).