N-[3-(2-amino-4,7-dioxo-6-phenyl-3H-pteridin-8-yl)phenyl]prop-2-enamide

C21H16N6O3 — CID 175882507

IUPACN-[3-(2-amino-4,7-dioxo-6-phenyl-3H-pteridin-8-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-n2c(=O)c(-c3ccccc3)nc3c(=O)[nH]c(N)nc32)c1
InChIInChI=1S/C21H16N6O3/c1-2-15(28)23-13-9-6-10-14(11-13)27-18-17(19(29)26-21(22)25-18)24-16(20(27)30)12-7-4-3-5-8-12/h2-11H,1H2,(H,23,28)(H3,22,25,26,29)
InChIKeyTYWSKSBVMNDJGR-UHFFFAOYSA-N
MW400.40 g/mol
LogP1.84
Rot. Bonds4

About N-[3-(2-amino-4,7-dioxo-6-phenyl-3H-pteridin-8-yl)phenyl]prop-2-enamide

N-[3-(2-amino-4,7-dioxo-6-phenyl-3H-pteridin-8-yl)phenyl]prop-2-enamide (PubChem CID 175882507) has the molecular formula C21H16N6O3 and a molecular weight of 400.40 g/mol. Its IUPAC name is N-[3-(2-amino-4,7-dioxo-6-phenyl-3H-pteridin-8-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-(2-amino-4,7-dioxo-6-phenyl-3H-pteridin-8-yl)phenyl]prop-2-enamide
PubChem CID175882507
Molecular FormulaC21H16N6O3
Molecular Weight400.40 g/mol
Exact Mass400.13
IUPAC NameN-[3-(2-amino-4,7-dioxo-6-phenyl-3H-pteridin-8-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-n2c(=O)c(-c3ccccc3)nc3c(=O)[nH]c(N)nc32)c1
InChIInChI=1S/C21H16N6O3/c1-2-15(28)23-13-9-6-10-14(11-13)27-18-17(19(29)26-21(22)25-18)24-16(20(27)30)12-7-4-3-5-8-12/h2-11H,1H2,(H,23,28)(H3,22,25,26,29)
InChIKeyTYWSKSBVMNDJGR-UHFFFAOYSA-N
XLogP1.84
TPSA135.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(2-amino-6-oxo-1H-purin-9-yl)phenyl]-2-bromoacetamide
CID 135482506
N-[3-(4,6-diamino-1,3,5-triazin-2-yl)phenyl]prop-2-enamide
CID 131876477
N-[3-[2-[[[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-(methylideneamino)methylidene]amino]-3-methyl-6-oxo-5-phenylpyrazin-1-yl]phenyl]prop-2-enamide
CID 174137491
buta-1,3-diene;N-[3-(2,5-dimethyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]prop-2-enamide
CID 144693076
N-[3-(2,6-diphenylquinazolin-8-yl)phenyl]prop-2-enamide
CID 134264530
N-[3-[2-amino-6-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide
CID 177218490
N-[3-[6-(2-fluorophenyl)-2-[4-(2-methoxyethoxy)anilino]-7-oxopteridin-8-yl]phenyl]prop-2-enamide
CID 166625820
N-[3-[2-oxo-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-1-yl]phenyl]prop-2-enamide
CID 118346194
N-[3-[4-(N-(4-methylpiperazin-1-yl)anilino)-7-oxopteridin-8-yl]phenyl]prop-2-enamide
CID 175285409
N-[3-[6-benzyl-2-[(3-chloro-1-methylpyrazol-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide
CID 171500357
N-[3-[2-[(2-methoxy-6-morpholin-4-yl-3-pyridinyl)amino]-7-oxo-6-phenylpyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide
CID 171500407
N-[3-(2-anilino-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)phenyl]prop-2-enamide
CID 44594119

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-amino-4,7-dioxo-6-phenyl-3H-pteridin-8-yl)phenyl]prop-2-enamide?
The IUPAC name of N-[3-(2-amino-4,7-dioxo-6-phenyl-3H-pteridin-8-yl)phenyl]prop-2-enamide (CID 175882507) is N-[3-(2-amino-4,7-dioxo-6-phenyl-3H-pteridin-8-yl)phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-(2-amino-4,7-dioxo-6-phenyl-3H-pteridin-8-yl)phenyl]prop-2-enamide?
The canonical SMILES for N-[3-(2-amino-4,7-dioxo-6-phenyl-3H-pteridin-8-yl)phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-n2c(=O)c(-c3ccccc3)nc3c(=O)[nH]c(N)nc32)c1.
What is the InChIKey of N-[3-(2-amino-4,7-dioxo-6-phenyl-3H-pteridin-8-yl)phenyl]prop-2-enamide?
The InChIKey is TYWSKSBVMNDJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N6O3/c1-2-15(28)23-13-9-6-10-14(11-13)27-18-17(19(29)26-21(22)25-18)24-16(20(27)30)12-7-4-3-5-8-12/h2-11H,1H2,(H,23,28)(H3,22,25,26,29).
What are the key properties of N-[3-(2-amino-4,7-dioxo-6-phenyl-3H-pteridin-8-yl)phenyl]prop-2-enamide?
N-[3-(2-amino-4,7-dioxo-6-phenyl-3H-pteridin-8-yl)phenyl]prop-2-enamide has a molecular weight of 400.40 g/mol, XLogP of 1.84, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-amino-4,7-dioxo-6-phenyl-3H-pteridin-8-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 175882507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).