N-[3-[6-phenyl-4-[[(1R)-1-phenylethyl]amino]furo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide

C29H24N4O2 — CID 59322732

IUPACN-[3-[6-phenyl-4-[[(1R)-1-phenylethyl]amino]furo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2c(-c3ccccc3)oc3ncnc(N[C@H](C)c4ccccc4)c23)c1
InChIInChI=1S/C29H24N4O2/c1-3-24(34)33-23-16-10-15-22(17-23)25-26-28(32-19(2)20-11-6-4-7-12-20)30-18-31-29(26)35-27(25)21-13-8-5-9-14-21/h3-19H,1H2,2H3,(H,33,34)(H,30,31,32)/t19-/m1/s1
InChIKeyGRLBXHULTTZEJM-LJQANCHMSA-N
MW460.54 g/mol
LogP6.85
Rot. Bonds7

About N-[3-[6-phenyl-4-[[(1R)-1-phenylethyl]amino]furo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide

N-[3-[6-phenyl-4-[[(1R)-1-phenylethyl]amino]furo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide (PubChem CID 59322732) has the molecular formula C29H24N4O2 and a molecular weight of 460.54 g/mol. Its IUPAC name is N-[3-[6-phenyl-4-[[(1R)-1-phenylethyl]amino]furo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[6-phenyl-4-[[(1R)-1-phenylethyl]amino]furo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide
PubChem CID59322732
Molecular FormulaC29H24N4O2
Molecular Weight460.54 g/mol
Exact Mass460.19
IUPAC NameN-[3-[6-phenyl-4-[[(1R)-1-phenylethyl]amino]furo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2c(-c3ccccc3)oc3ncnc(N[C@H](C)c4ccccc4)c23)c1
InChIInChI=1S/C29H24N4O2/c1-3-24(34)33-23-16-10-15-22(17-23)25-26-28(32-19(2)20-11-6-4-7-12-20)30-18-31-29(26)35-27(25)21-13-8-5-9-14-21/h3-19H,1H2,2H3,(H,33,34)(H,30,31,32)/t19-/m1/s1
InChIKeyGRLBXHULTTZEJM-LJQANCHMSA-N
XLogP6.85
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.54
LogP ≤ 56.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[6-phenyl-4-[[(1R)-1-phenylethyl]amino]furo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[6-phenyl-4-[[(1R)-1-phenylethyl]amino]furo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide (CID 59322732) is N-[3-[6-phenyl-4-[[(1R)-1-phenylethyl]amino]furo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[6-phenyl-4-[[(1R)-1-phenylethyl]amino]furo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[6-phenyl-4-[[(1R)-1-phenylethyl]amino]furo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-c2c(-c3ccccc3)oc3ncnc(N[C@H](C)c4ccccc4)c23)c1.
What is the InChIKey of N-[3-[6-phenyl-4-[[(1R)-1-phenylethyl]amino]furo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide?
The InChIKey is GRLBXHULTTZEJM-LJQANCHMSA-N. The full InChI is InChI=1S/C29H24N4O2/c1-3-24(34)33-23-16-10-15-22(17-23)25-26-28(32-19(2)20-11-6-4-7-12-20)30-18-31-29(26)35-27(25)21-13-8-5-9-14-21/h3-19H,1H2,2H3,(H,33,34)(H,30,31,32)/t19-/m1/s1.
What are the key properties of N-[3-[6-phenyl-4-[[(1R)-1-phenylethyl]amino]furo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide?
N-[3-[6-phenyl-4-[[(1R)-1-phenylethyl]amino]furo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide has a molecular weight of 460.54 g/mol, XLogP of 6.85, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-phenyl-4-[[(1R)-1-phenylethyl]amino]furo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 59322732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).