N-[3-(diethylaminomethyl)-4-hydroxyphenyl]formamide;N-[2-[4-(methylamino)phenyl]ethyl]-5,6-diphenylfuro[2,3-d]pyrimidin-4-amine

C39H42N6O3 — CID 143887431

IUPACN-[3-(diethylaminomethyl)-4-hydroxyphenyl]formamide;N-[2-[4-(methylamino)phenyl]ethyl]-5,6-diphenylfuro[2,3-d]pyrimidin-4-amine
SMILESCCN(CC)Cc1cc(NC=O)ccc1O.CNc1ccc(CCNc2ncnc3oc(-c4ccccc4)c(-c4ccccc4)c23)cc1
InChIInChI=1S/C27H24N4O.C12H18N2O2/c1-28-22-14-12-19(13-15-22)16-17-29-26-24-23(20-8-4-2-5-9-20)25(21-10-6-3-7-11-21)32-27(24)31-18-30-26;1-3-14(4-2)8-10-7-11(13-9-15)5-6-12(10)16/h2-15,18,28H,16-17H2,1H3,(H,29,30,31);5-7,9,16H,3-4,8H2,1-2H3,(H,13,15)
InChIKeyXHABWJAEAOGZPK-UHFFFAOYSA-N
MW642.80 g/mol
LogP8.06
Rot. Bonds13

About N-[3-(diethylaminomethyl)-4-hydroxyphenyl]formamide;N-[2-[4-(methylamino)phenyl]ethyl]-5,6-diphenylfuro[2,3-d]pyrimidin-4-amine

N-[3-(diethylaminomethyl)-4-hydroxyphenyl]formamide;N-[2-[4-(methylamino)phenyl]ethyl]-5,6-diphenylfuro[2,3-d]pyrimidin-4-amine (PubChem CID 143887431) has the molecular formula C39H42N6O3 and a molecular weight of 642.80 g/mol. Its IUPAC name is N-[3-(diethylaminomethyl)-4-hydroxyphenyl]formamide;N-[2-[4-(methylamino)phenyl]ethyl]-5,6-diphenylfuro[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-(diethylaminomethyl)-4-hydroxyphenyl]formamide;N-[2-[4-(methylamino)phenyl]ethyl]-5,6-diphenylfuro[2,3-d]pyrimidin-4-amine
PubChem CID143887431
Molecular FormulaC39H42N6O3
Molecular Weight642.80 g/mol
Exact Mass642.33
IUPAC NameN-[3-(diethylaminomethyl)-4-hydroxyphenyl]formamide;N-[2-[4-(methylamino)phenyl]ethyl]-5,6-diphenylfuro[2,3-d]pyrimidin-4-amine
SMILESCCN(CC)Cc1cc(NC=O)ccc1O.CNc1ccc(CCNc2ncnc3oc(-c4ccccc4)c(-c4ccccc4)c23)cc1
InChIInChI=1S/C27H24N4O.C12H18N2O2/c1-28-22-14-12-19(13-15-22)16-17-29-26-24-23(20-8-4-2-5-9-20)25(21-10-6-3-7-11-21)32-27(24)31-18-30-26;1-3-14(4-2)8-10-7-11(13-9-15)5-6-12(10)16/h2-15,18,28H,16-17H2,1H3,(H,29,30,31);5-7,9,16H,3-4,8H2,1-2H3,(H,13,15)
InChIKeyXHABWJAEAOGZPK-UHFFFAOYSA-N
XLogP8.06
TPSA115.55 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.80
LogP ≤ 58.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze N-[3-(diethylaminomethyl)-4-hydroxyphenyl]formamide;N-[2-[4-(methylamino)phenyl]ethyl]-5,6-diphenylfuro[2,3-d]pyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 46212971
CID 46212971
CID 1583275
CID 1583275
CID 1587957
CID 1587957
CID 11540659
CID 11540659
CID 5326956
CID 5326956
CID 17756743
CID 17756743
CID 5329806
CID 5329806
CID 5329807
CID 5329807
CID 10113568
CID 10113568
CID 44468256
CID 44468256
CID 44470172
CID 44470172
CID 46855200
CID 46855200

Frequently Asked Questions

What is the IUPAC name of N-[3-(diethylaminomethyl)-4-hydroxyphenyl]formamide;N-[2-[4-(methylamino)phenyl]ethyl]-5,6-diphenylfuro[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[3-(diethylaminomethyl)-4-hydroxyphenyl]formamide;N-[2-[4-(methylamino)phenyl]ethyl]-5,6-diphenylfuro[2,3-d]pyrimidin-4-amine (CID 143887431) is N-[3-(diethylaminomethyl)-4-hydroxyphenyl]formamide;N-[2-[4-(methylamino)phenyl]ethyl]-5,6-diphenylfuro[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[3-(diethylaminomethyl)-4-hydroxyphenyl]formamide;N-[2-[4-(methylamino)phenyl]ethyl]-5,6-diphenylfuro[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[3-(diethylaminomethyl)-4-hydroxyphenyl]formamide;N-[2-[4-(methylamino)phenyl]ethyl]-5,6-diphenylfuro[2,3-d]pyrimidin-4-amine is CCN(CC)Cc1cc(NC=O)ccc1O.CNc1ccc(CCNc2ncnc3oc(-c4ccccc4)c(-c4ccccc4)c23)cc1.
What is the InChIKey of N-[3-(diethylaminomethyl)-4-hydroxyphenyl]formamide;N-[2-[4-(methylamino)phenyl]ethyl]-5,6-diphenylfuro[2,3-d]pyrimidin-4-amine?
The InChIKey is XHABWJAEAOGZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O.C12H18N2O2/c1-28-22-14-12-19(13-15-22)16-17-29-26-24-23(20-8-4-2-5-9-20)25(21-10-6-3-7-11-21)32-27(24)31-18-30-26;1-3-14(4-2)8-10-7-11(13-9-15)5-6-12(10)16/h2-15,18,28H,16-17H2,1H3,(H,29,30,31);5-7,9,16H,3-4,8H2,1-2H3,(H,13,15).
What are the key properties of N-[3-(diethylaminomethyl)-4-hydroxyphenyl]formamide;N-[2-[4-(methylamino)phenyl]ethyl]-5,6-diphenylfuro[2,3-d]pyrimidin-4-amine?
N-[3-(diethylaminomethyl)-4-hydroxyphenyl]formamide;N-[2-[4-(methylamino)phenyl]ethyl]-5,6-diphenylfuro[2,3-d]pyrimidin-4-amine has a molecular weight of 642.80 g/mol, XLogP of 8.06, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(diethylaminomethyl)-4-hydroxyphenyl]formamide;N-[2-[4-(methylamino)phenyl]ethyl]-5,6-diphenylfuro[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 143887431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).