[(2S)-2-phenyl-2-[[6-phenyl-5-[3-(prop-2-enoylamino)phenyl]furo[2,3-d]pyrimidin-4-yl]amino]ethyl] prop-2-enoate

C32H26N4O4 — CID 59322656

IUPAC[(2S)-2-phenyl-2-[[6-phenyl-5-[3-(prop-2-enoylamino)phenyl]furo[2,3-d]pyrimidin-4-yl]amino]ethyl] prop-2-enoate
SMILESC=CC(=O)Nc1cccc(-c2c(-c3ccccc3)oc3ncnc(N[C@H](COC(=O)C=C)c4ccccc4)c23)c1
InChIInChI=1S/C32H26N4O4/c1-3-26(37)35-24-17-11-16-23(18-24)28-29-31(33-20-34-32(29)40-30(28)22-14-9-6-10-15-22)36-25(19-39-27(38)4-2)21-12-7-5-8-13-21/h3-18,20,25H,1-2,19H2,(H,35,37)(H,33,34,36)/t25-/m1/s1
InChIKeyIGTPLFLITLONHT-RUZDIDTESA-N
MW530.58 g/mol
LogP6.56
Rot. Bonds10

About [(2S)-2-phenyl-2-[[6-phenyl-5-[3-(prop-2-enoylamino)phenyl]furo[2,3-d]pyrimidin-4-yl]amino]ethyl] prop-2-enoate

[(2S)-2-phenyl-2-[[6-phenyl-5-[3-(prop-2-enoylamino)phenyl]furo[2,3-d]pyrimidin-4-yl]amino]ethyl] prop-2-enoate (PubChem CID 59322656) has the molecular formula C32H26N4O4 and a molecular weight of 530.58 g/mol. Its IUPAC name is [(2S)-2-phenyl-2-[[6-phenyl-5-[3-(prop-2-enoylamino)phenyl]furo[2,3-d]pyrimidin-4-yl]amino]ethyl] prop-2-enoate.

Molecular Properties

Compound Name[(2S)-2-phenyl-2-[[6-phenyl-5-[3-(prop-2-enoylamino)phenyl]furo[2,3-d]pyrimidin-4-yl]amino]ethyl] prop-2-enoate
PubChem CID59322656
Molecular FormulaC32H26N4O4
Molecular Weight530.58 g/mol
Exact Mass530.20
IUPAC Name[(2S)-2-phenyl-2-[[6-phenyl-5-[3-(prop-2-enoylamino)phenyl]furo[2,3-d]pyrimidin-4-yl]amino]ethyl] prop-2-enoate
SMILESC=CC(=O)Nc1cccc(-c2c(-c3ccccc3)oc3ncnc(N[C@H](COC(=O)C=C)c4ccccc4)c23)c1
InChIInChI=1S/C32H26N4O4/c1-3-26(37)35-24-17-11-16-23(18-24)28-29-31(33-20-34-32(29)40-30(28)22-14-9-6-10-15-22)36-25(19-39-27(38)4-2)21-12-7-5-8-13-21/h3-18,20,25H,1-2,19H2,(H,35,37)(H,33,34,36)/t25-/m1/s1
InChIKeyIGTPLFLITLONHT-RUZDIDTESA-N
XLogP6.56
TPSA106.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.58
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 [(2S)-2-phenyl-2-[[6-phenyl-5-[3-(prop-2-enoylamino)phenyl]furo[2,3-d]pyrimidin-4-yl]amino]ethyl] prop-2-enoate?
The IUPAC name of [(2S)-2-phenyl-2-[[6-phenyl-5-[3-(prop-2-enoylamino)phenyl]furo[2,3-d]pyrimidin-4-yl]amino]ethyl] prop-2-enoate (CID 59322656) is [(2S)-2-phenyl-2-[[6-phenyl-5-[3-(prop-2-enoylamino)phenyl]furo[2,3-d]pyrimidin-4-yl]amino]ethyl] prop-2-enoate.
What is the SMILES notation for [(2S)-2-phenyl-2-[[6-phenyl-5-[3-(prop-2-enoylamino)phenyl]furo[2,3-d]pyrimidin-4-yl]amino]ethyl] prop-2-enoate?
The canonical SMILES for [(2S)-2-phenyl-2-[[6-phenyl-5-[3-(prop-2-enoylamino)phenyl]furo[2,3-d]pyrimidin-4-yl]amino]ethyl] prop-2-enoate is C=CC(=O)Nc1cccc(-c2c(-c3ccccc3)oc3ncnc(N[C@H](COC(=O)C=C)c4ccccc4)c23)c1.
What is the InChIKey of [(2S)-2-phenyl-2-[[6-phenyl-5-[3-(prop-2-enoylamino)phenyl]furo[2,3-d]pyrimidin-4-yl]amino]ethyl] prop-2-enoate?
The InChIKey is IGTPLFLITLONHT-RUZDIDTESA-N. The full InChI is InChI=1S/C32H26N4O4/c1-3-26(37)35-24-17-11-16-23(18-24)28-29-31(33-20-34-32(29)40-30(28)22-14-9-6-10-15-22)36-25(19-39-27(38)4-2)21-12-7-5-8-13-21/h3-18,20,25H,1-2,19H2,(H,35,37)(H,33,34,36)/t25-/m1/s1.
What are the key properties of [(2S)-2-phenyl-2-[[6-phenyl-5-[3-(prop-2-enoylamino)phenyl]furo[2,3-d]pyrimidin-4-yl]amino]ethyl] prop-2-enoate?
[(2S)-2-phenyl-2-[[6-phenyl-5-[3-(prop-2-enoylamino)phenyl]furo[2,3-d]pyrimidin-4-yl]amino]ethyl] prop-2-enoate has a molecular weight of 530.58 g/mol, XLogP of 6.56, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-phenyl-2-[[6-phenyl-5-[3-(prop-2-enoylamino)phenyl]furo[2,3-d]pyrimidin-4-yl]amino]ethyl] prop-2-enoate is sourced from PubChem (CID 59322656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).