1-[2-[2-[(6-fluoro-2-pyridinyl)amino]-4-pyridinyl]-5-methoxypyrido[3,4-d]pyrimidin-4-yl]piperidin-4-ol

C23H22FN7O2 — CID 86716778

IUPAC1-[2-[2-[(6-fluoro-2-pyridinyl)amino]-4-pyridinyl]-5-methoxypyrido[3,4-d]pyrimidin-4-yl]piperidin-4-ol
SMILESCOc1cncc2nc(-c3ccnc(Nc4cccc(F)n4)c3)nc(N3CCC(O)CC3)c12
InChIInChI=1S/C23H22FN7O2/c1-33-17-13-25-12-16-21(17)23(31-9-6-15(32)7-10-31)30-22(27-16)14-5-8-26-20(11-14)29-19-4-2-3-18(24)28-19/h2-5,8,11-13,15,32H,6-7,9-10H2,1H3,(H,26,28,29)
InChIKeySWUNDXICGJYSDI-UHFFFAOYSA-N
MW447.47 g/mol
LogP3.33
Rot. Bonds5

About 1-[2-[2-[(6-fluoro-2-pyridinyl)amino]-4-pyridinyl]-5-methoxypyrido[3,4-d]pyrimidin-4-yl]piperidin-4-ol

1-[2-[2-[(6-fluoro-2-pyridinyl)amino]-4-pyridinyl]-5-methoxypyrido[3,4-d]pyrimidin-4-yl]piperidin-4-ol (PubChem CID 86716778) has the molecular formula C23H22FN7O2 and a molecular weight of 447.47 g/mol. Its IUPAC name is 1-[2-[2-[(6-fluoro-2-pyridinyl)amino]-4-pyridinyl]-5-methoxypyrido[3,4-d]pyrimidin-4-yl]piperidin-4-ol.

Molecular Properties

Compound Name1-[2-[2-[(6-fluoro-2-pyridinyl)amino]-4-pyridinyl]-5-methoxypyrido[3,4-d]pyrimidin-4-yl]piperidin-4-ol
PubChem CID86716778
Molecular FormulaC23H22FN7O2
Molecular Weight447.47 g/mol
Exact Mass447.18
IUPAC Name1-[2-[2-[(6-fluoro-2-pyridinyl)amino]-4-pyridinyl]-5-methoxypyrido[3,4-d]pyrimidin-4-yl]piperidin-4-ol
SMILESCOc1cncc2nc(-c3ccnc(Nc4cccc(F)n4)c3)nc(N3CCC(O)CC3)c12
InChIInChI=1S/C23H22FN7O2/c1-33-17-13-25-12-16-21(17)23(31-9-6-15(32)7-10-31)30-22(27-16)14-5-8-26-20(11-14)29-19-4-2-3-18(24)28-19/h2-5,8,11-13,15,32H,6-7,9-10H2,1H3,(H,26,28,29)
InChIKeySWUNDXICGJYSDI-UHFFFAOYSA-N
XLogP3.33
TPSA109.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[(6-fluoro-2-pyridinyl)amino]-4-pyridinyl]-5-methoxypyrido[3,4-d]pyrimidin-4-yl]piperidin-4-ol?
The IUPAC name of 1-[2-[2-[(6-fluoro-2-pyridinyl)amino]-4-pyridinyl]-5-methoxypyrido[3,4-d]pyrimidin-4-yl]piperidin-4-ol (CID 86716778) is 1-[2-[2-[(6-fluoro-2-pyridinyl)amino]-4-pyridinyl]-5-methoxypyrido[3,4-d]pyrimidin-4-yl]piperidin-4-ol.
What is the SMILES notation for 1-[2-[2-[(6-fluoro-2-pyridinyl)amino]-4-pyridinyl]-5-methoxypyrido[3,4-d]pyrimidin-4-yl]piperidin-4-ol?
The canonical SMILES for 1-[2-[2-[(6-fluoro-2-pyridinyl)amino]-4-pyridinyl]-5-methoxypyrido[3,4-d]pyrimidin-4-yl]piperidin-4-ol is COc1cncc2nc(-c3ccnc(Nc4cccc(F)n4)c3)nc(N3CCC(O)CC3)c12.
What is the InChIKey of 1-[2-[2-[(6-fluoro-2-pyridinyl)amino]-4-pyridinyl]-5-methoxypyrido[3,4-d]pyrimidin-4-yl]piperidin-4-ol?
The InChIKey is SWUNDXICGJYSDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN7O2/c1-33-17-13-25-12-16-21(17)23(31-9-6-15(32)7-10-31)30-22(27-16)14-5-8-26-20(11-14)29-19-4-2-3-18(24)28-19/h2-5,8,11-13,15,32H,6-7,9-10H2,1H3,(H,26,28,29).
What are the key properties of 1-[2-[2-[(6-fluoro-2-pyridinyl)amino]-4-pyridinyl]-5-methoxypyrido[3,4-d]pyrimidin-4-yl]piperidin-4-ol?
1-[2-[2-[(6-fluoro-2-pyridinyl)amino]-4-pyridinyl]-5-methoxypyrido[3,4-d]pyrimidin-4-yl]piperidin-4-ol has a molecular weight of 447.47 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[(6-fluoro-2-pyridinyl)amino]-4-pyridinyl]-5-methoxypyrido[3,4-d]pyrimidin-4-yl]piperidin-4-ol is sourced from PubChem (CID 86716778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).