2-aminopyrimidine-5-carbonitrile;N-(2-methyl-4-pyrrolidin-1-ylquinazolin-7-yl)prop-2-enamide

C21H22N8O — CID 155581926

IUPAC2-aminopyrimidine-5-carbonitrile;N-(2-methyl-4-pyrrolidin-1-ylquinazolin-7-yl)prop-2-enamide
SMILESC=CC(=O)Nc1ccc2c(N3CCCC3)nc(C)nc2c1.N#Cc1cnc(N)nc1
InChIInChI=1S/C16H18N4O.C5H4N4/c1-3-15(21)19-12-6-7-13-14(10-12)17-11(2)18-16(13)20-8-4-5-9-20;6-1-4-2-8-5(7)9-3-4/h3,6-7,10H,1,4-5,8-9H2,2H3,(H,19,21);2-3H,(H2,7,8,9)
InChIKeyDENSWMOWBVZCSI-UHFFFAOYSA-N
MW402.46 g/mol
LogP2.59
Rot. Bonds3

About 2-aminopyrimidine-5-carbonitrile;N-(2-methyl-4-pyrrolidin-1-ylquinazolin-7-yl)prop-2-enamide

2-aminopyrimidine-5-carbonitrile;N-(2-methyl-4-pyrrolidin-1-ylquinazolin-7-yl)prop-2-enamide (PubChem CID 155581926) has the molecular formula C21H22N8O and a molecular weight of 402.46 g/mol. Its IUPAC name is 2-aminopyrimidine-5-carbonitrile;N-(2-methyl-4-pyrrolidin-1-ylquinazolin-7-yl)prop-2-enamide.

Molecular Properties

Compound Name2-aminopyrimidine-5-carbonitrile;N-(2-methyl-4-pyrrolidin-1-ylquinazolin-7-yl)prop-2-enamide
PubChem CID155581926
Molecular FormulaC21H22N8O
Molecular Weight402.46 g/mol
Exact Mass402.19
IUPAC Name2-aminopyrimidine-5-carbonitrile;N-(2-methyl-4-pyrrolidin-1-ylquinazolin-7-yl)prop-2-enamide
SMILESC=CC(=O)Nc1ccc2c(N3CCCC3)nc(C)nc2c1.N#Cc1cnc(N)nc1
InChIInChI=1S/C16H18N4O.C5H4N4/c1-3-15(21)19-12-6-7-13-14(10-12)17-11(2)18-16(13)20-8-4-5-9-20;6-1-4-2-8-5(7)9-3-4/h3,6-7,10H,1,4-5,8-9H2,2H3,(H,19,21);2-3H,(H2,7,8,9)
InChIKeyDENSWMOWBVZCSI-UHFFFAOYSA-N
XLogP2.59
TPSA133.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(3R)-3-aminopyrrolidin-1-yl]-2-pyrrolidin-1-ylquinazolin-7-yl]prop-2-enamide
CID 163288740
2-amino-4-methoxypyrimidine-5-carbonitrile;N-(1-methyl-2-piperidin-1-ylbenzimidazol-5-yl)prop-2-enamide
CID 168914033
N-[4-[3-[(5-cyanopyrimidin-2-yl)amino]pyrrolidin-1-yl]-2-methylquinazolin-7-yl]-N-methylprop-2-enamide
CID 155582170
N-[4-(azetidin-1-yl)-1-pyrrolidin-1-ylphthalazin-6-yl]prop-2-enamide;2,2,2-trifluoroacetic acid
CID 155582108
N-[2-[(1S,3R)-3-[(5-cyanopyrimidin-2-yl)amino]cyclohexyl]-1-methylbenzimidazol-5-yl]prop-2-enamide
CID 168827111
2-amino-4-methoxypyrimidine-5-carbonitrile;N-(3-piperidin-1-yl-1,2-benzoxazol-7-yl)prop-2-enamide
CID 168914067
4-(azepan-1-yl)-7-bromo-2-methylquinazoline
CID 69428086
N-[4-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide;5-(trifluoromethyl)pyrimidin-2-amine
CID 153387592
N-(3-fluoro-4-piperidin-1-ylphenyl)prop-2-enamide
CID 139018785
N-(3-cyano-5-methylphenyl)prop-2-enamide
CID 131071648
tert-butyl N-[(3R)-1-[7-(prop-2-enoylamino)-2-(2,2,2-trifluoroethoxy)quinazolin-4-yl]pyrrolidin-3-yl]carbamate
CID 163288712
N-[4-(3-tert-butyl-2-formylpyrrol-1-yl)-2-(4-methylpiperazin-1-yl)quinazolin-7-yl]prop-2-enamide
CID 175728807

Frequently Asked Questions

What is the IUPAC name of 2-aminopyrimidine-5-carbonitrile;N-(2-methyl-4-pyrrolidin-1-ylquinazolin-7-yl)prop-2-enamide?
The IUPAC name of 2-aminopyrimidine-5-carbonitrile;N-(2-methyl-4-pyrrolidin-1-ylquinazolin-7-yl)prop-2-enamide (CID 155581926) is 2-aminopyrimidine-5-carbonitrile;N-(2-methyl-4-pyrrolidin-1-ylquinazolin-7-yl)prop-2-enamide.
What is the SMILES notation for 2-aminopyrimidine-5-carbonitrile;N-(2-methyl-4-pyrrolidin-1-ylquinazolin-7-yl)prop-2-enamide?
The canonical SMILES for 2-aminopyrimidine-5-carbonitrile;N-(2-methyl-4-pyrrolidin-1-ylquinazolin-7-yl)prop-2-enamide is C=CC(=O)Nc1ccc2c(N3CCCC3)nc(C)nc2c1.N#Cc1cnc(N)nc1.
What is the InChIKey of 2-aminopyrimidine-5-carbonitrile;N-(2-methyl-4-pyrrolidin-1-ylquinazolin-7-yl)prop-2-enamide?
The InChIKey is DENSWMOWBVZCSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O.C5H4N4/c1-3-15(21)19-12-6-7-13-14(10-12)17-11(2)18-16(13)20-8-4-5-9-20;6-1-4-2-8-5(7)9-3-4/h3,6-7,10H,1,4-5,8-9H2,2H3,(H,19,21);2-3H,(H2,7,8,9).
What are the key properties of 2-aminopyrimidine-5-carbonitrile;N-(2-methyl-4-pyrrolidin-1-ylquinazolin-7-yl)prop-2-enamide?
2-aminopyrimidine-5-carbonitrile;N-(2-methyl-4-pyrrolidin-1-ylquinazolin-7-yl)prop-2-enamide has a molecular weight of 402.46 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminopyrimidine-5-carbonitrile;N-(2-methyl-4-pyrrolidin-1-ylquinazolin-7-yl)prop-2-enamide is sourced from PubChem (CID 155581926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).