N-[2-[4-(methylamino)phenyl]ethyl]-5,6-diphenylfuro[2,3-d]pyrimidin-4-amine;N-pentylformamide;prop-1-ene

C36H43N5O2 — CID 143887443

IUPACN-[2-[4-(methylamino)phenyl]ethyl]-5,6-diphenylfuro[2,3-d]pyrimidin-4-amine;N-pentylformamide;prop-1-ene
SMILESC=CC.CCCCCNC=O.CNc1ccc(CCNc2ncnc3oc(-c4ccccc4)c(-c4ccccc4)c23)cc1
InChIInChI=1S/C27H24N4O.C6H13NO.C3H6/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;1-2-3-4-5-7-6-8;1-3-2/h2-15,18,28H,16-17H2,1H3,(H,29,30,31);6H,2-5H2,1H3,(H,7,8);3H,1H2,2H3
InChIKeyPQYBJPIGSDCYCO-UHFFFAOYSA-N
MW577.77 g/mol
LogP8.37
Rot. Bonds12

About N-[2-[4-(methylamino)phenyl]ethyl]-5,6-diphenylfuro[2,3-d]pyrimidin-4-amine;N-pentylformamide;prop-1-ene

N-[2-[4-(methylamino)phenyl]ethyl]-5,6-diphenylfuro[2,3-d]pyrimidin-4-amine;N-pentylformamide;prop-1-ene (PubChem CID 143887443) has the molecular formula C36H43N5O2 and a molecular weight of 577.77 g/mol. Its IUPAC name is N-[2-[4-(methylamino)phenyl]ethyl]-5,6-diphenylfuro[2,3-d]pyrimidin-4-amine;N-pentylformamide;prop-1-ene.

Molecular Properties

Compound NameN-[2-[4-(methylamino)phenyl]ethyl]-5,6-diphenylfuro[2,3-d]pyrimidin-4-amine;N-pentylformamide;prop-1-ene
PubChem CID143887443
Molecular FormulaC36H43N5O2
Molecular Weight577.77 g/mol
Exact Mass577.34
IUPAC NameN-[2-[4-(methylamino)phenyl]ethyl]-5,6-diphenylfuro[2,3-d]pyrimidin-4-amine;N-pentylformamide;prop-1-ene
SMILESC=CC.CCCCCNC=O.CNc1ccc(CCNc2ncnc3oc(-c4ccccc4)c(-c4ccccc4)c23)cc1
InChIInChI=1S/C27H24N4O.C6H13NO.C3H6/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;1-2-3-4-5-7-6-8;1-3-2/h2-15,18,28H,16-17H2,1H3,(H,29,30,31);6H,2-5H2,1H3,(H,7,8);3H,1H2,2H3
InChIKeyPQYBJPIGSDCYCO-UHFFFAOYSA-N
XLogP8.37
TPSA92.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.77
LogP ≤ 58.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(methylamino)phenyl]ethyl]-5,6-diphenylfuro[2,3-d]pyrimidin-4-amine;N-pentylformamide;prop-1-ene?
The IUPAC name of N-[2-[4-(methylamino)phenyl]ethyl]-5,6-diphenylfuro[2,3-d]pyrimidin-4-amine;N-pentylformamide;prop-1-ene (CID 143887443) is N-[2-[4-(methylamino)phenyl]ethyl]-5,6-diphenylfuro[2,3-d]pyrimidin-4-amine;N-pentylformamide;prop-1-ene.
What is the SMILES notation for N-[2-[4-(methylamino)phenyl]ethyl]-5,6-diphenylfuro[2,3-d]pyrimidin-4-amine;N-pentylformamide;prop-1-ene?
The canonical SMILES for N-[2-[4-(methylamino)phenyl]ethyl]-5,6-diphenylfuro[2,3-d]pyrimidin-4-amine;N-pentylformamide;prop-1-ene is C=CC.CCCCCNC=O.CNc1ccc(CCNc2ncnc3oc(-c4ccccc4)c(-c4ccccc4)c23)cc1.
What is the InChIKey of N-[2-[4-(methylamino)phenyl]ethyl]-5,6-diphenylfuro[2,3-d]pyrimidin-4-amine;N-pentylformamide;prop-1-ene?
The InChIKey is PQYBJPIGSDCYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O.C6H13NO.C3H6/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;1-2-3-4-5-7-6-8;1-3-2/h2-15,18,28H,16-17H2,1H3,(H,29,30,31);6H,2-5H2,1H3,(H,7,8);3H,1H2,2H3.
What are the key properties of N-[2-[4-(methylamino)phenyl]ethyl]-5,6-diphenylfuro[2,3-d]pyrimidin-4-amine;N-pentylformamide;prop-1-ene?
N-[2-[4-(methylamino)phenyl]ethyl]-5,6-diphenylfuro[2,3-d]pyrimidin-4-amine;N-pentylformamide;prop-1-ene has a molecular weight of 577.77 g/mol, XLogP of 8.37, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(methylamino)phenyl]ethyl]-5,6-diphenylfuro[2,3-d]pyrimidin-4-amine;N-pentylformamide;prop-1-ene is sourced from PubChem (CID 143887443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).