1-[(3S)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one

C23H23N5O2 — CID 86721808

IUPAC1-[(3S)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@H](Nc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)C1
InChIInChI=1S/C23H23N5O2/c1-2-20(29)28-13-12-17(14-28)27-23-21(22(24)25-15-26-23)16-8-10-19(11-9-16)30-18-6-4-3-5-7-18/h2-11,15,17H,1,12-14H2,(H3,24,25,26,27)/t17-/m0/s1
InChIKeyINIFQDJYYWVCDK-KRWDZBQOSA-N
MW401.47 g/mol
LogP3.72
Rot. Bonds6

About 1-[(3S)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one

1-[(3S)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 86721808) has the molecular formula C23H23N5O2 and a molecular weight of 401.47 g/mol. Its IUPAC name is 1-[(3S)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID86721808
Molecular FormulaC23H23N5O2
Molecular Weight401.47 g/mol
Exact Mass401.19
IUPAC Name1-[(3S)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@H](Nc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)C1
InChIInChI=1S/C23H23N5O2/c1-2-20(29)28-13-12-17(14-28)27-23-21(22(24)25-15-26-23)16-8-10-19(11-9-16)30-18-6-4-3-5-7-18/h2-11,15,17H,1,12-14H2,(H3,24,25,26,27)/t17-/m0/s1
InChIKeyINIFQDJYYWVCDK-KRWDZBQOSA-N
XLogP3.72
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[(3S)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3S)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one (CID 86721808) is 1-[(3S)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3S)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3S)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@H](Nc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)C1.
What is the InChIKey of 1-[(3S)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is INIFQDJYYWVCDK-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H23N5O2/c1-2-20(29)28-13-12-17(14-28)27-23-21(22(24)25-15-26-23)16-8-10-19(11-9-16)30-18-6-4-3-5-7-18/h2-11,15,17H,1,12-14H2,(H3,24,25,26,27)/t17-/m0/s1.
What are the key properties of 1-[(3S)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?
1-[(3S)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 401.47 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 86721808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).