4-amino-2-[3-amino-4-(propan-2-ylamino)anilino]-N-prop-2-enylpyrimidine-5-carboxamide

C17H23N7O — CID 172628825

IUPAC4-amino-2-[3-amino-4-(propan-2-ylamino)anilino]-N-prop-2-enylpyrimidine-5-carboxamide
SMILESC=CCNC(=O)c1cnc(Nc2ccc(NC(C)C)c(N)c2)nc1N
InChIInChI=1S/C17H23N7O/c1-4-7-20-16(25)12-9-21-17(24-15(12)19)23-11-5-6-14(13(18)8-11)22-10(2)3/h4-6,8-10,22H,1,7,18H2,2-3H3,(H,20,25)(H3,19,21,23,24)
InChIKeyFESSHWUMSNQCCQ-UHFFFAOYSA-N
MW341.42 g/mol
LogP2.12
Rot. Bonds7

About 4-amino-2-[3-amino-4-(propan-2-ylamino)anilino]-N-prop-2-enylpyrimidine-5-carboxamide

4-amino-2-[3-amino-4-(propan-2-ylamino)anilino]-N-prop-2-enylpyrimidine-5-carboxamide (PubChem CID 172628825) has the molecular formula C17H23N7O and a molecular weight of 341.42 g/mol. Its IUPAC name is 4-amino-2-[3-amino-4-(propan-2-ylamino)anilino]-N-prop-2-enylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-amino-2-[3-amino-4-(propan-2-ylamino)anilino]-N-prop-2-enylpyrimidine-5-carboxamide
PubChem CID172628825
Molecular FormulaC17H23N7O
Molecular Weight341.42 g/mol
Exact Mass341.20
IUPAC Name4-amino-2-[3-amino-4-(propan-2-ylamino)anilino]-N-prop-2-enylpyrimidine-5-carboxamide
SMILESC=CCNC(=O)c1cnc(Nc2ccc(NC(C)C)c(N)c2)nc1N
InChIInChI=1S/C17H23N7O/c1-4-7-20-16(25)12-9-21-17(24-15(12)19)23-11-5-6-14(13(18)8-11)22-10(2)3/h4-6,8-10,22H,1,7,18H2,2-3H3,(H,20,25)(H3,19,21,23,24)
InChIKeyFESSHWUMSNQCCQ-UHFFFAOYSA-N
XLogP2.12
TPSA130.98 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 52.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-amino-2-[3-amino-4-(propan-2-ylamino)anilino]-N-prop-2-enylpyrimidine-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(propan-2-ylamino)-N-prop-2-enylbenzamide
CID 63101364
4-[[2-(3-hydroxy-2,3-dimethylbutan-2-yl)-4-pyridinyl]amino]-N-prop-2-enyl-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidine-5-carboxamide
CID 142557438
4-(4-fluoroanilino)-N-prop-2-enyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide
CID 142557143
4-[[(1E,3Z)-1-amino-6-hydroxy-5,6-dimethylhepta-1,3-dienyl]amino]-N-prop-2-enyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide
CID 142557244
2-(4-chloroanilino)-4-[(6-oxo-1H-pyridin-2-yl)amino]-N-prop-2-enylpyrimidine-5-carboxamide
CID 172629051
4-[[(3S)-3-hydroxy-3-methyl-1,2-dihydroinden-5-yl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-enylpyrimidine-5-carboxamide
CID 156524074
4-[[(8R)-8-amino-8-methyl-6,7-dihydro-5H-quinolin-2-yl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-enylpyrimidine-5-carboxamide
CID 139482282
1-[4-amino-2-(4-methylanilino)pyrimidin-5-yl]ethanone
CID 143902091
3-amino-N-prop-2-enylnaphthalene-2-carboxamide
CID 61207809
5-(propan-2-ylamino)-N-prop-2-enylpyrazine-2-carboxamide
CID 109271353
5-(2-propan-2-ylanilino)-N-prop-2-enylpyridine-3-carboxamide
CID 109224053
4-[[(3R)-3-ethyl-3-hydroxy-2H-1-benzofuran-5-yl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-enylpyrimidine-5-carboxamide
CID 156524214

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[3-amino-4-(propan-2-ylamino)anilino]-N-prop-2-enylpyrimidine-5-carboxamide?
The IUPAC name of 4-amino-2-[3-amino-4-(propan-2-ylamino)anilino]-N-prop-2-enylpyrimidine-5-carboxamide (CID 172628825) is 4-amino-2-[3-amino-4-(propan-2-ylamino)anilino]-N-prop-2-enylpyrimidine-5-carboxamide.
What is the SMILES notation for 4-amino-2-[3-amino-4-(propan-2-ylamino)anilino]-N-prop-2-enylpyrimidine-5-carboxamide?
The canonical SMILES for 4-amino-2-[3-amino-4-(propan-2-ylamino)anilino]-N-prop-2-enylpyrimidine-5-carboxamide is C=CCNC(=O)c1cnc(Nc2ccc(NC(C)C)c(N)c2)nc1N.
What is the InChIKey of 4-amino-2-[3-amino-4-(propan-2-ylamino)anilino]-N-prop-2-enylpyrimidine-5-carboxamide?
The InChIKey is FESSHWUMSNQCCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N7O/c1-4-7-20-16(25)12-9-21-17(24-15(12)19)23-11-5-6-14(13(18)8-11)22-10(2)3/h4-6,8-10,22H,1,7,18H2,2-3H3,(H,20,25)(H3,19,21,23,24).
What are the key properties of 4-amino-2-[3-amino-4-(propan-2-ylamino)anilino]-N-prop-2-enylpyrimidine-5-carboxamide?
4-amino-2-[3-amino-4-(propan-2-ylamino)anilino]-N-prop-2-enylpyrimidine-5-carboxamide has a molecular weight of 341.42 g/mol, XLogP of 2.12, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[3-amino-4-(propan-2-ylamino)anilino]-N-prop-2-enylpyrimidine-5-carboxamide is sourced from PubChem (CID 172628825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).