4-[4-[2-[4-(methylamino)phenyl]ethylamino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]phenol;N-phenylformamide

C34H31N5O3 — CID 143887475

IUPAC4-[4-[2-[4-(methylamino)phenyl]ethylamino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]phenol;N-phenylformamide
SMILESCNc1ccc(CCNc2ncnc3oc(-c4ccccc4)c(-c4ccc(O)cc4)c23)cc1.O=CNc1ccccc1
InChIInChI=1S/C27H24N4O2.C7H7NO/c1-28-21-11-7-18(8-12-21)15-16-29-26-24-23(19-9-13-22(32)14-10-19)25(20-5-3-2-4-6-20)33-27(24)31-17-30-26;9-6-8-7-4-2-1-3-5-7/h2-14,17,28,32H,15-16H2,1H3,(H,29,30,31);1-6H,(H,8,9)
InChIKeyVHGNWVLJBKILHY-UHFFFAOYSA-N
MW557.65 g/mol
LogP7.21
Rot. Bonds9

About 4-[4-[2-[4-(methylamino)phenyl]ethylamino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]phenol;N-phenylformamide

4-[4-[2-[4-(methylamino)phenyl]ethylamino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]phenol;N-phenylformamide (PubChem CID 143887475) has the molecular formula C34H31N5O3 and a molecular weight of 557.65 g/mol. Its IUPAC name is 4-[4-[2-[4-(methylamino)phenyl]ethylamino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]phenol;N-phenylformamide.

Molecular Properties

Compound Name4-[4-[2-[4-(methylamino)phenyl]ethylamino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]phenol;N-phenylformamide
PubChem CID143887475
Molecular FormulaC34H31N5O3
Molecular Weight557.65 g/mol
Exact Mass557.24
IUPAC Name4-[4-[2-[4-(methylamino)phenyl]ethylamino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]phenol;N-phenylformamide
SMILESCNc1ccc(CCNc2ncnc3oc(-c4ccccc4)c(-c4ccc(O)cc4)c23)cc1.O=CNc1ccccc1
InChIInChI=1S/C27H24N4O2.C7H7NO/c1-28-21-11-7-18(8-12-21)15-16-29-26-24-23(19-9-13-22(32)14-10-19)25(20-5-3-2-4-6-20)33-27(24)31-17-30-26;9-6-8-7-4-2-1-3-5-7/h2-14,17,28,32H,15-16H2,1H3,(H,29,30,31);1-6H,(H,8,9)
InChIKeyVHGNWVLJBKILHY-UHFFFAOYSA-N
XLogP7.21
TPSA112.31 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.65
LogP ≤ 57.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[4-(methylamino)phenyl]ethylamino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]phenol;N-phenylformamide?
The IUPAC name of 4-[4-[2-[4-(methylamino)phenyl]ethylamino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]phenol;N-phenylformamide (CID 143887475) is 4-[4-[2-[4-(methylamino)phenyl]ethylamino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]phenol;N-phenylformamide.
What is the SMILES notation for 4-[4-[2-[4-(methylamino)phenyl]ethylamino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]phenol;N-phenylformamide?
The canonical SMILES for 4-[4-[2-[4-(methylamino)phenyl]ethylamino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]phenol;N-phenylformamide is CNc1ccc(CCNc2ncnc3oc(-c4ccccc4)c(-c4ccc(O)cc4)c23)cc1.O=CNc1ccccc1.
What is the InChIKey of 4-[4-[2-[4-(methylamino)phenyl]ethylamino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]phenol;N-phenylformamide?
The InChIKey is VHGNWVLJBKILHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O2.C7H7NO/c1-28-21-11-7-18(8-12-21)15-16-29-26-24-23(19-9-13-22(32)14-10-19)25(20-5-3-2-4-6-20)33-27(24)31-17-30-26;9-6-8-7-4-2-1-3-5-7/h2-14,17,28,32H,15-16H2,1H3,(H,29,30,31);1-6H,(H,8,9).
What are the key properties of 4-[4-[2-[4-(methylamino)phenyl]ethylamino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]phenol;N-phenylformamide?
4-[4-[2-[4-(methylamino)phenyl]ethylamino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]phenol;N-phenylformamide has a molecular weight of 557.65 g/mol, XLogP of 7.21, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[4-(methylamino)phenyl]ethylamino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]phenol;N-phenylformamide is sourced from PubChem (CID 143887475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).