[4-(3-fluoroanilino)-2-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[(3R)-oxolan-3-yl]methanone

C23H22FN5O2 — CID 92568726

IUPAC[4-(3-fluoroanilino)-2-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[(3R)-oxolan-3-yl]methanone
SMILESO=C([C@@H]1CCOC1)N1CCc2nc(-c3ccncc3)nc(Nc3cccc(F)c3)c2C1
InChIInChI=1S/C23H22FN5O2/c24-17-2-1-3-18(12-17)26-22-19-13-29(23(30)16-7-11-31-14-16)10-6-20(19)27-21(28-22)15-4-8-25-9-5-15/h1-5,8-9,12,16H,6-7,10-11,13-14H2,(H,26,27,28)/t16-/m1/s1
InChIKeyLUTXOZNBQDAGAY-MRXNPFEDSA-N
MW419.46 g/mol
LogP3.34
Rot. Bonds4

About [4-(3-fluoroanilino)-2-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[(3R)-oxolan-3-yl]methanone

[4-(3-fluoroanilino)-2-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[(3R)-oxolan-3-yl]methanone (PubChem CID 92568726) has the molecular formula C23H22FN5O2 and a molecular weight of 419.46 g/mol. Its IUPAC name is [4-(3-fluoroanilino)-2-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[(3R)-oxolan-3-yl]methanone.

Molecular Properties

Compound Name[4-(3-fluoroanilino)-2-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[(3R)-oxolan-3-yl]methanone
PubChem CID92568726
Molecular FormulaC23H22FN5O2
Molecular Weight419.46 g/mol
Exact Mass419.18
IUPAC Name[4-(3-fluoroanilino)-2-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[(3R)-oxolan-3-yl]methanone
SMILESO=C([C@@H]1CCOC1)N1CCc2nc(-c3ccncc3)nc(Nc3cccc(F)c3)c2C1
InChIInChI=1S/C23H22FN5O2/c24-17-2-1-3-18(12-17)26-22-19-13-29(23(30)16-7-11-31-14-16)10-6-20(19)27-21(28-22)15-4-8-25-9-5-15/h1-5,8-9,12,16H,6-7,10-11,13-14H2,(H,26,27,28)/t16-/m1/s1
InChIKeyLUTXOZNBQDAGAY-MRXNPFEDSA-N
XLogP3.34
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(3-fluoroanilino)-2-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[(3R)-oxolan-3-yl]methanone?
The IUPAC name of [4-(3-fluoroanilino)-2-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[(3R)-oxolan-3-yl]methanone (CID 92568726) is [4-(3-fluoroanilino)-2-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[(3R)-oxolan-3-yl]methanone.
What is the SMILES notation for [4-(3-fluoroanilino)-2-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[(3R)-oxolan-3-yl]methanone?
The canonical SMILES for [4-(3-fluoroanilino)-2-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[(3R)-oxolan-3-yl]methanone is O=C([C@@H]1CCOC1)N1CCc2nc(-c3ccncc3)nc(Nc3cccc(F)c3)c2C1.
What is the InChIKey of [4-(3-fluoroanilino)-2-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[(3R)-oxolan-3-yl]methanone?
The InChIKey is LUTXOZNBQDAGAY-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H22FN5O2/c24-17-2-1-3-18(12-17)26-22-19-13-29(23(30)16-7-11-31-14-16)10-6-20(19)27-21(28-22)15-4-8-25-9-5-15/h1-5,8-9,12,16H,6-7,10-11,13-14H2,(H,26,27,28)/t16-/m1/s1.
What are the key properties of [4-(3-fluoroanilino)-2-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[(3R)-oxolan-3-yl]methanone?
[4-(3-fluoroanilino)-2-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[(3R)-oxolan-3-yl]methanone has a molecular weight of 419.46 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-fluoroanilino)-2-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[(3R)-oxolan-3-yl]methanone is sourced from PubChem (CID 92568726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).