N-[4-[2-(4-chloroanilino)-7-oxopteridin-8-yl]phenyl]prop-2-enamide

C21H15ClN6O2 — CID 72713175

IUPACN-[4-[2-(4-chloroanilino)-7-oxopteridin-8-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(-n2c(=O)cnc3cnc(Nc4ccc(Cl)cc4)nc32)cc1
InChIInChI=1S/C21H15ClN6O2/c1-2-18(29)25-14-7-9-16(10-8-14)28-19(30)12-23-17-11-24-21(27-20(17)28)26-15-5-3-13(22)4-6-15/h2-12H,1H2,(H,25,29)(H,24,26,27)
InChIKeyYQVNLEYHEXIBNV-UHFFFAOYSA-N
MW418.84 g/mol
LogP3.70
Rot. Bonds5

About N-[4-[2-(4-chloroanilino)-7-oxopteridin-8-yl]phenyl]prop-2-enamide

N-[4-[2-(4-chloroanilino)-7-oxopteridin-8-yl]phenyl]prop-2-enamide (PubChem CID 72713175) has the molecular formula C21H15ClN6O2 and a molecular weight of 418.84 g/mol. Its IUPAC name is N-[4-[2-(4-chloroanilino)-7-oxopteridin-8-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[2-(4-chloroanilino)-7-oxopteridin-8-yl]phenyl]prop-2-enamide
PubChem CID72713175
Molecular FormulaC21H15ClN6O2
Molecular Weight418.84 g/mol
Exact Mass418.09
IUPAC NameN-[4-[2-(4-chloroanilino)-7-oxopteridin-8-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(-n2c(=O)cnc3cnc(Nc4ccc(Cl)cc4)nc32)cc1
InChIInChI=1S/C21H15ClN6O2/c1-2-18(29)25-14-7-9-16(10-8-14)28-19(30)12-23-17-11-24-21(27-20(17)28)26-15-5-3-13(22)4-6-15/h2-12H,1H2,(H,25,29)(H,24,26,27)
InChIKeyYQVNLEYHEXIBNV-UHFFFAOYSA-N
XLogP3.70
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.84
LogP ≤ 53.70
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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Related Compounds

N-[4-[2-(4-methoxyanilino)-7-oxopteridin-8-yl]phenyl]prop-2-enamide
CID 72713172
N-[3-[2-[(4-acetamidocyclohexa-1,3-dien-1-yl)amino]-7-oxopteridin-8-yl]phenyl]prop-2-enamide
CID 163969656
8-(4-aminophenyl)-2-(4-methoxyanilino)pteridin-7-one
CID 72712977
8-(4-aminophenyl)-2-[3-chloro-4-(4-methylpiperazin-1-yl)anilino]pteridin-7-one
CID 145360582
N-[3-[6-(2-fluorophenyl)-2-[4-(2-methoxyethoxy)anilino]-7-oxopteridin-8-yl]phenyl]prop-2-enamide
CID 166625820
N-[4-fluoro-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide
CID 122475371
4-chloro-N-[4-(prop-2-enoylamino)phenyl]benzamide
CID 166410938
N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]prop-2-enamide
CID 122475454
N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide
CID 59491673
N-[4-[2-(3-chloroanilino)pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide
CID 59491494
N-[1-[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]indol-5-yl]prop-2-enamide
CID 171725392
N-[3-[6-(4-chloro-2-fluorophenoxy)-2-[(1-methylpyrazol-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide
CID 148603954

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(4-chloroanilino)-7-oxopteridin-8-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[4-[2-(4-chloroanilino)-7-oxopteridin-8-yl]phenyl]prop-2-enamide (CID 72713175) is N-[4-[2-(4-chloroanilino)-7-oxopteridin-8-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[2-(4-chloroanilino)-7-oxopteridin-8-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[4-[2-(4-chloroanilino)-7-oxopteridin-8-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(-n2c(=O)cnc3cnc(Nc4ccc(Cl)cc4)nc32)cc1.
What is the InChIKey of N-[4-[2-(4-chloroanilino)-7-oxopteridin-8-yl]phenyl]prop-2-enamide?
The InChIKey is YQVNLEYHEXIBNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN6O2/c1-2-18(29)25-14-7-9-16(10-8-14)28-19(30)12-23-17-11-24-21(27-20(17)28)26-15-5-3-13(22)4-6-15/h2-12H,1H2,(H,25,29)(H,24,26,27).
What are the key properties of N-[4-[2-(4-chloroanilino)-7-oxopteridin-8-yl]phenyl]prop-2-enamide?
N-[4-[2-(4-chloroanilino)-7-oxopteridin-8-yl]phenyl]prop-2-enamide has a molecular weight of 418.84 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(4-chloroanilino)-7-oxopteridin-8-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 72713175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).