[1-[6-(6-chloro-3-pyridinyl)-5-(4-fluorophenyl)furo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]carbamic acid

C23H19ClFN5O3 — CID 87955479

IUPAC[1-[6-(6-chloro-3-pyridinyl)-5-(4-fluorophenyl)furo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]carbamic acid
SMILESO=C(O)NC1CCN(c2ncnc3oc(-c4ccc(Cl)nc4)c(-c4ccc(F)cc4)c23)CC1
InChIInChI=1S/C23H19ClFN5O3/c24-17-6-3-14(11-26-17)20-18(13-1-4-15(25)5-2-13)19-21(27-12-28-22(19)33-20)30-9-7-16(8-10-30)29-23(31)32/h1-6,11-12,16,29H,7-10H2,(H,31,32)
InChIKeyURMAHDPVSCYXQQ-UHFFFAOYSA-N
MW467.89 g/mol
LogP4.98
Rot. Bonds4

About [1-[6-(6-chloro-3-pyridinyl)-5-(4-fluorophenyl)furo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]carbamic acid

[1-[6-(6-chloro-3-pyridinyl)-5-(4-fluorophenyl)furo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]carbamic acid (PubChem CID 87955479) has the molecular formula C23H19ClFN5O3 and a molecular weight of 467.89 g/mol. Its IUPAC name is [1-[6-(6-chloro-3-pyridinyl)-5-(4-fluorophenyl)furo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]carbamic acid.

Molecular Properties

Compound Name[1-[6-(6-chloro-3-pyridinyl)-5-(4-fluorophenyl)furo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]carbamic acid
PubChem CID87955479
Molecular FormulaC23H19ClFN5O3
Molecular Weight467.89 g/mol
Exact Mass467.12
IUPAC Name[1-[6-(6-chloro-3-pyridinyl)-5-(4-fluorophenyl)furo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]carbamic acid
SMILESO=C(O)NC1CCN(c2ncnc3oc(-c4ccc(Cl)nc4)c(-c4ccc(F)cc4)c23)CC1
InChIInChI=1S/C23H19ClFN5O3/c24-17-6-3-14(11-26-17)20-18(13-1-4-15(25)5-2-13)19-21(27-12-28-22(19)33-20)30-9-7-16(8-10-30)29-23(31)32/h1-6,11-12,16,29H,7-10H2,(H,31,32)
InChIKeyURMAHDPVSCYXQQ-UHFFFAOYSA-N
XLogP4.98
TPSA104.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.89
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[6-(6-chloro-3-pyridinyl)-5-(4-fluorophenyl)furo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]carbamic acid?
The IUPAC name of [1-[6-(6-chloro-3-pyridinyl)-5-(4-fluorophenyl)furo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]carbamic acid (CID 87955479) is [1-[6-(6-chloro-3-pyridinyl)-5-(4-fluorophenyl)furo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]carbamic acid.
What is the SMILES notation for [1-[6-(6-chloro-3-pyridinyl)-5-(4-fluorophenyl)furo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]carbamic acid?
The canonical SMILES for [1-[6-(6-chloro-3-pyridinyl)-5-(4-fluorophenyl)furo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]carbamic acid is O=C(O)NC1CCN(c2ncnc3oc(-c4ccc(Cl)nc4)c(-c4ccc(F)cc4)c23)CC1.
What is the InChIKey of [1-[6-(6-chloro-3-pyridinyl)-5-(4-fluorophenyl)furo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]carbamic acid?
The InChIKey is URMAHDPVSCYXQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFN5O3/c24-17-6-3-14(11-26-17)20-18(13-1-4-15(25)5-2-13)19-21(27-12-28-22(19)33-20)30-9-7-16(8-10-30)29-23(31)32/h1-6,11-12,16,29H,7-10H2,(H,31,32).
What are the key properties of [1-[6-(6-chloro-3-pyridinyl)-5-(4-fluorophenyl)furo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]carbamic acid?
[1-[6-(6-chloro-3-pyridinyl)-5-(4-fluorophenyl)furo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]carbamic acid has a molecular weight of 467.89 g/mol, XLogP of 4.98, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-(6-chloro-3-pyridinyl)-5-(4-fluorophenyl)furo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]carbamic acid is sourced from PubChem (CID 87955479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).