(2R)-2-[5-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]-5-chloropyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide

C28H29ClFN7O4 — CID 175637767

IUPAC(2R)-2-[5-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]-5-chloropyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide
SMILESC/N=C/C(=CN)Nc1ncc(Cl)c(-c2ccc3c(c2)C(=O)N([C@H](C)C(=O)N[C@H](CO)c2cc(F)cc(OC)c2)C3)n1
InChIInChI=1S/C28H29ClFN7O4/c1-15(26(39)35-24(14-38)18-6-19(30)9-21(7-18)41-3)37-13-17-5-4-16(8-22(17)27(37)40)25-23(29)12-33-28(36-25)34-20(10-31)11-32-2/h4-12,15,24,38H,13-14,31H2,1-3H3,(H,35,39)(H,33,34,36)/b20-10?,32-11+/t15-,24-/m1/s1
InChIKeyJDKZCNOHXPBWHY-KAPCFXIUSA-N
MW582.04 g/mol
LogP3.05
Rot. Bonds10

About (2R)-2-[5-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]-5-chloropyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide

(2R)-2-[5-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]-5-chloropyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide (PubChem CID 175637767) has the molecular formula C28H29ClFN7O4 and a molecular weight of 582.04 g/mol. Its IUPAC name is (2R)-2-[5-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]-5-chloropyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[5-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]-5-chloropyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide
PubChem CID175637767
Molecular FormulaC28H29ClFN7O4
Molecular Weight582.04 g/mol
Exact Mass581.20
IUPAC Name(2R)-2-[5-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]-5-chloropyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide
SMILESC/N=C/C(=CN)Nc1ncc(Cl)c(-c2ccc3c(c2)C(=O)N([C@H](C)C(=O)N[C@H](CO)c2cc(F)cc(OC)c2)C3)n1
InChIInChI=1S/C28H29ClFN7O4/c1-15(26(39)35-24(14-38)18-6-19(30)9-21(7-18)41-3)37-13-17-5-4-16(8-22(17)27(37)40)25-23(29)12-33-28(36-25)34-20(10-31)11-32-2/h4-12,15,24,38H,13-14,31H2,1-3H3,(H,35,39)(H,33,34,36)/b20-10?,32-11+/t15-,24-/m1/s1
InChIKeyJDKZCNOHXPBWHY-KAPCFXIUSA-N
XLogP3.05
TPSA155.06 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.04
LogP ≤ 53.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (2R)-2-[5-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]-5-chloropyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[5-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]-5-chloropyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide?
The IUPAC name of (2R)-2-[5-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]-5-chloropyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide (CID 175637767) is (2R)-2-[5-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]-5-chloropyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide.
What is the SMILES notation for (2R)-2-[5-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]-5-chloropyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide?
The canonical SMILES for (2R)-2-[5-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]-5-chloropyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide is C/N=C/C(=CN)Nc1ncc(Cl)c(-c2ccc3c(c2)C(=O)N([C@H](C)C(=O)N[C@H](CO)c2cc(F)cc(OC)c2)C3)n1.
What is the InChIKey of (2R)-2-[5-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]-5-chloropyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide?
The InChIKey is JDKZCNOHXPBWHY-KAPCFXIUSA-N. The full InChI is InChI=1S/C28H29ClFN7O4/c1-15(26(39)35-24(14-38)18-6-19(30)9-21(7-18)41-3)37-13-17-5-4-16(8-22(17)27(37)40)25-23(29)12-33-28(36-25)34-20(10-31)11-32-2/h4-12,15,24,38H,13-14,31H2,1-3H3,(H,35,39)(H,33,34,36)/b20-10?,32-11+/t15-,24-/m1/s1.
What are the key properties of (2R)-2-[5-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]-5-chloropyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide?
(2R)-2-[5-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]-5-chloropyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide has a molecular weight of 582.04 g/mol, XLogP of 3.05, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[5-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]-5-chloropyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide is sourced from PubChem (CID 175637767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).