N-[[1-[[6-amino-5-(3-cyano-4-hydroxybenzenecarboximidoyl)pyrimidin-4-yl]amino]cyclopropyl]methyl]-N-phenylprop-2-enamide

C25H23N7O2 — CID 144842445

IUPACN-[[1-[[6-amino-5-(3-cyano-4-hydroxybenzenecarboximidoyl)pyrimidin-4-yl]amino]cyclopropyl]methyl]-N-phenylprop-2-enamide
SMILES[H]/N=C(\c1ccc(O)c(C#N)c1)c1c(N)ncnc1NC1(CN(C(=O)C=C)c2ccccc2)CC1
InChIInChI=1S/C25H23N7O2/c1-2-20(34)32(18-6-4-3-5-7-18)14-25(10-11-25)31-24-21(23(28)29-15-30-24)22(27)16-8-9-19(33)17(12-16)13-26/h2-9,12,15,27,33H,1,10-11,14H2,(H3,28,29,30,31)/b27-22+
InChIKeyTVQQNWITFHUMMN-HPNDGRJYSA-N
MW453.51 g/mol
LogP3.22
Rot. Bonds8

About N-[[1-[[6-amino-5-(3-cyano-4-hydroxybenzenecarboximidoyl)pyrimidin-4-yl]amino]cyclopropyl]methyl]-N-phenylprop-2-enamide

N-[[1-[[6-amino-5-(3-cyano-4-hydroxybenzenecarboximidoyl)pyrimidin-4-yl]amino]cyclopropyl]methyl]-N-phenylprop-2-enamide (PubChem CID 144842445) has the molecular formula C25H23N7O2 and a molecular weight of 453.51 g/mol. Its IUPAC name is N-[[1-[[6-amino-5-(3-cyano-4-hydroxybenzenecarboximidoyl)pyrimidin-4-yl]amino]cyclopropyl]methyl]-N-phenylprop-2-enamide.

Molecular Properties

Compound NameN-[[1-[[6-amino-5-(3-cyano-4-hydroxybenzenecarboximidoyl)pyrimidin-4-yl]amino]cyclopropyl]methyl]-N-phenylprop-2-enamide
PubChem CID144842445
Molecular FormulaC25H23N7O2
Molecular Weight453.51 g/mol
Exact Mass453.19
IUPAC NameN-[[1-[[6-amino-5-(3-cyano-4-hydroxybenzenecarboximidoyl)pyrimidin-4-yl]amino]cyclopropyl]methyl]-N-phenylprop-2-enamide
SMILES[H]/N=C(\c1ccc(O)c(C#N)c1)c1c(N)ncnc1NC1(CN(C(=O)C=C)c2ccccc2)CC1
InChIInChI=1S/C25H23N7O2/c1-2-20(34)32(18-6-4-3-5-7-18)14-25(10-11-25)31-24-21(23(28)29-15-30-24)22(27)16-8-9-19(33)17(12-16)13-26/h2-9,12,15,27,33H,1,10-11,14H2,(H3,28,29,30,31)/b27-22+
InChIKeyTVQQNWITFHUMMN-HPNDGRJYSA-N
XLogP3.22
TPSA152.01 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.51
LogP ≤ 53.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[6-amino-5-(4-hydroxy-3-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-N-phenylprop-2-enamide
CID 144842526
N-[2-[[6-amino-5-(4-hydroxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-N-phenylprop-2-enamide
CID 144842495
N-[2-[[6-amino-5-(3-hydroxy-4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-2-cyano-N-phenylprop-2-enamide
CID 144842510
5-[4-amino-6-(2,3-dihydro-1H-inden-2-ylamino)pyrimidine-5-carboximidoyl]-2-prop-2-enoxyphenol
CID 144832344
4-[4-amino-6-[2-[ethenyl(phenylsulfanyl)amino]ethylamino]pyrimidine-5-carboximidoyl]-2-methoxyphenol
CID 144842458
N-[3-[6-amino-5-(3-hydroxy-4-methylanilino)pyrimidin-4-yl]-3-iminopropyl]-N-phenylprop-2-enamide
CID 144842413
N-[4-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]cyclohexyl]prop-2-enamide
CID 144501617
N-[2-[[6-amino-5-[4-fluoro-3-(methylamino)benzenecarboximidoyl]pyrimidin-4-yl]amino]ethyl]-N-phenylformamide
CID 144842470
5-[4-amino-6-(methylamino)pyrimidine-5-carboximidoyl]-2-fluorophenol
CID 122448670
4-N-(2-methoxy-5-phenylphenyl)-5-(naphthalene-2-carboximidoyl)pyrimidine-4,6-diamine
CID 145388019
N-[2-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]propanamide
CID 145487033
5-(2-aminoquinazoline-6-carboximidoyl)-4-N-[(2-phenylquinolin-3-yl)methyl]pyrimidine-4,6-diamine
CID 90810627

Frequently Asked Questions

What is the IUPAC name of N-[[1-[[6-amino-5-(3-cyano-4-hydroxybenzenecarboximidoyl)pyrimidin-4-yl]amino]cyclopropyl]methyl]-N-phenylprop-2-enamide?
The IUPAC name of N-[[1-[[6-amino-5-(3-cyano-4-hydroxybenzenecarboximidoyl)pyrimidin-4-yl]amino]cyclopropyl]methyl]-N-phenylprop-2-enamide (CID 144842445) is N-[[1-[[6-amino-5-(3-cyano-4-hydroxybenzenecarboximidoyl)pyrimidin-4-yl]amino]cyclopropyl]methyl]-N-phenylprop-2-enamide.
What is the SMILES notation for N-[[1-[[6-amino-5-(3-cyano-4-hydroxybenzenecarboximidoyl)pyrimidin-4-yl]amino]cyclopropyl]methyl]-N-phenylprop-2-enamide?
The canonical SMILES for N-[[1-[[6-amino-5-(3-cyano-4-hydroxybenzenecarboximidoyl)pyrimidin-4-yl]amino]cyclopropyl]methyl]-N-phenylprop-2-enamide is [H]/N=C(\c1ccc(O)c(C#N)c1)c1c(N)ncnc1NC1(CN(C(=O)C=C)c2ccccc2)CC1.
What is the InChIKey of N-[[1-[[6-amino-5-(3-cyano-4-hydroxybenzenecarboximidoyl)pyrimidin-4-yl]amino]cyclopropyl]methyl]-N-phenylprop-2-enamide?
The InChIKey is TVQQNWITFHUMMN-HPNDGRJYSA-N. The full InChI is InChI=1S/C25H23N7O2/c1-2-20(34)32(18-6-4-3-5-7-18)14-25(10-11-25)31-24-21(23(28)29-15-30-24)22(27)16-8-9-19(33)17(12-16)13-26/h2-9,12,15,27,33H,1,10-11,14H2,(H3,28,29,30,31)/b27-22+.
What are the key properties of N-[[1-[[6-amino-5-(3-cyano-4-hydroxybenzenecarboximidoyl)pyrimidin-4-yl]amino]cyclopropyl]methyl]-N-phenylprop-2-enamide?
N-[[1-[[6-amino-5-(3-cyano-4-hydroxybenzenecarboximidoyl)pyrimidin-4-yl]amino]cyclopropyl]methyl]-N-phenylprop-2-enamide has a molecular weight of 453.51 g/mol, XLogP of 3.22, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[[6-amino-5-(3-cyano-4-hydroxybenzenecarboximidoyl)pyrimidin-4-yl]amino]cyclopropyl]methyl]-N-phenylprop-2-enamide is sourced from PubChem (CID 144842445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).