2-amino-4-methoxypyrimidine-5-carbonitrile;N-(3-piperidin-1-yl-1,2-benzoxazol-7-yl)prop-2-enamide

C21H23N7O3 — CID 168914067

IUPAC2-amino-4-methoxypyrimidine-5-carbonitrile;N-(3-piperidin-1-yl-1,2-benzoxazol-7-yl)prop-2-enamide
SMILESC=CC(=O)Nc1cccc2c(N3CCCCC3)noc12.COc1nc(N)ncc1C#N
InChIInChI=1S/C15H17N3O2.C6H6N4O/c1-2-13(19)16-12-8-6-7-11-14(12)20-17-15(11)18-9-4-3-5-10-18;1-11-5-4(2-7)3-9-6(8)10-5/h2,6-8H,1,3-5,9-10H2,(H,16,19);3H,1H3,(H2,8,9,10)
InChIKeyIBDLVNPLCYLJIO-UHFFFAOYSA-N
MW421.46 g/mol
LogP2.88
Rot. Bonds4

About 2-amino-4-methoxypyrimidine-5-carbonitrile;N-(3-piperidin-1-yl-1,2-benzoxazol-7-yl)prop-2-enamide

2-amino-4-methoxypyrimidine-5-carbonitrile;N-(3-piperidin-1-yl-1,2-benzoxazol-7-yl)prop-2-enamide (PubChem CID 168914067) has the molecular formula C21H23N7O3 and a molecular weight of 421.46 g/mol. Its IUPAC name is 2-amino-4-methoxypyrimidine-5-carbonitrile;N-(3-piperidin-1-yl-1,2-benzoxazol-7-yl)prop-2-enamide.

Molecular Properties

Compound Name2-amino-4-methoxypyrimidine-5-carbonitrile;N-(3-piperidin-1-yl-1,2-benzoxazol-7-yl)prop-2-enamide
PubChem CID168914067
Molecular FormulaC21H23N7O3
Molecular Weight421.46 g/mol
Exact Mass421.19
IUPAC Name2-amino-4-methoxypyrimidine-5-carbonitrile;N-(3-piperidin-1-yl-1,2-benzoxazol-7-yl)prop-2-enamide
SMILESC=CC(=O)Nc1cccc2c(N3CCCCC3)noc12.COc1nc(N)ncc1C#N
InChIInChI=1S/C15H17N3O2.C6H6N4O/c1-2-13(19)16-12-8-6-7-11-14(12)20-17-15(11)18-9-4-3-5-10-18;1-11-5-4(2-7)3-9-6(8)10-5/h2,6-8H,1,3-5,9-10H2,(H,16,19);3H,1H3,(H2,8,9,10)
InChIKeyIBDLVNPLCYLJIO-UHFFFAOYSA-N
XLogP2.88
TPSA143.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-methoxypyrimidine-5-carbonitrile;N-(1-methyl-2-piperidin-1-ylbenzimidazol-5-yl)prop-2-enamide
CID 168914033
2-aminopyrimidine-5-carbonitrile;N-(2-methyl-4-pyrrolidin-1-ylquinazolin-7-yl)prop-2-enamide
CID 155581926
N-[6-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-piperidin-1-yl-3-pyridinyl]prop-2-enamide
CID 141477762
N-[2-[(3R)-3-[(5-cyano-4-methoxypyrimidin-2-yl)amino]piperidin-1-yl]-1,3-benzothiazol-5-yl]prop-2-enamide
CID 168827272
4-cyano-7-methoxy-1-piperidin-1-ylisoquinoline-6-carboxamide
CID 142580672
N-[3-[5-cyano-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-5-methoxyphenyl]prop-2-enamide
CID 123407762
methyl 1-(azepan-1-yl)isoquinoline-4-carboxylate
CID 15998604
N-(2,6-dimethoxy-3-pyridinyl)prop-2-enamide
CID 138105998
2-amino-5-cyano-6-piperidin-1-ylpyridine-3-carboxylic acid
CID 14687183
N-[2-[2-[5-cyano-4-[(3-methoxy-2-pyridinyl)amino]-2-pyridinyl]hydrazinyl]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
CID 175097594
N-(2-methoxy-5-methyl-3-pyridinyl)-2-piperidin-1-ylpyridine-3-carboxamide
CID 122144270
4-amino-2-methyl-N-(2-piperidin-1-yl-3-pyridinyl)pyrimidine-5-carboxamide
CID 167907212

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methoxypyrimidine-5-carbonitrile;N-(3-piperidin-1-yl-1,2-benzoxazol-7-yl)prop-2-enamide?
The IUPAC name of 2-amino-4-methoxypyrimidine-5-carbonitrile;N-(3-piperidin-1-yl-1,2-benzoxazol-7-yl)prop-2-enamide (CID 168914067) is 2-amino-4-methoxypyrimidine-5-carbonitrile;N-(3-piperidin-1-yl-1,2-benzoxazol-7-yl)prop-2-enamide.
What is the SMILES notation for 2-amino-4-methoxypyrimidine-5-carbonitrile;N-(3-piperidin-1-yl-1,2-benzoxazol-7-yl)prop-2-enamide?
The canonical SMILES for 2-amino-4-methoxypyrimidine-5-carbonitrile;N-(3-piperidin-1-yl-1,2-benzoxazol-7-yl)prop-2-enamide is C=CC(=O)Nc1cccc2c(N3CCCCC3)noc12.COc1nc(N)ncc1C#N.
What is the InChIKey of 2-amino-4-methoxypyrimidine-5-carbonitrile;N-(3-piperidin-1-yl-1,2-benzoxazol-7-yl)prop-2-enamide?
The InChIKey is IBDLVNPLCYLJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2.C6H6N4O/c1-2-13(19)16-12-8-6-7-11-14(12)20-17-15(11)18-9-4-3-5-10-18;1-11-5-4(2-7)3-9-6(8)10-5/h2,6-8H,1,3-5,9-10H2,(H,16,19);3H,1H3,(H2,8,9,10).
What are the key properties of 2-amino-4-methoxypyrimidine-5-carbonitrile;N-(3-piperidin-1-yl-1,2-benzoxazol-7-yl)prop-2-enamide?
2-amino-4-methoxypyrimidine-5-carbonitrile;N-(3-piperidin-1-yl-1,2-benzoxazol-7-yl)prop-2-enamide has a molecular weight of 421.46 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methoxypyrimidine-5-carbonitrile;N-(3-piperidin-1-yl-1,2-benzoxazol-7-yl)prop-2-enamide is sourced from PubChem (CID 168914067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).