(E)-3-(2-aminopyrimidin-5-yl)-N-(3-imidazol-1-ylpropyl)-N-(pyridin-3-ylmethyl)prop-2-enamide;formic acid

C20H23N7O3 — CID 154912669

IUPAC(E)-3-(2-aminopyrimidin-5-yl)-N-(3-imidazol-1-ylpropyl)-N-(pyridin-3-ylmethyl)prop-2-enamide;formic acid
SMILESNc1ncc(/C=C/C(=O)N(CCCn2ccnc2)Cc2cccnc2)cn1.O=CO
InChIInChI=1S/C19H21N7O.CH2O2/c20-19-23-12-16(13-24-19)4-5-18(27)26(14-17-3-1-6-21-11-17)9-2-8-25-10-7-22-15-25;2-1-3/h1,3-7,10-13,15H,2,8-9,14H2,(H2,20,23,24);1H,(H,2,3)/b5-4+;
InChIKeyJHLGZMGQOYPQMK-FXRZFVDSSA-N
MW409.45 g/mol
LogP1.48
Rot. Bonds8

About (E)-3-(2-aminopyrimidin-5-yl)-N-(3-imidazol-1-ylpropyl)-N-(pyridin-3-ylmethyl)prop-2-enamide;formic acid

(E)-3-(2-aminopyrimidin-5-yl)-N-(3-imidazol-1-ylpropyl)-N-(pyridin-3-ylmethyl)prop-2-enamide;formic acid (PubChem CID 154912669) has the molecular formula C20H23N7O3 and a molecular weight of 409.45 g/mol. Its IUPAC name is (E)-3-(2-aminopyrimidin-5-yl)-N-(3-imidazol-1-ylpropyl)-N-(pyridin-3-ylmethyl)prop-2-enamide;formic acid.

Molecular Properties

Compound Name(E)-3-(2-aminopyrimidin-5-yl)-N-(3-imidazol-1-ylpropyl)-N-(pyridin-3-ylmethyl)prop-2-enamide;formic acid
PubChem CID154912669
Molecular FormulaC20H23N7O3
Molecular Weight409.45 g/mol
Exact Mass409.19
IUPAC Name(E)-3-(2-aminopyrimidin-5-yl)-N-(3-imidazol-1-ylpropyl)-N-(pyridin-3-ylmethyl)prop-2-enamide;formic acid
SMILESNc1ncc(/C=C/C(=O)N(CCCn2ccnc2)Cc2cccnc2)cn1.O=CO
InChIInChI=1S/C19H21N7O.CH2O2/c20-19-23-12-16(13-24-19)4-5-18(27)26(14-17-3-1-6-21-11-17)9-2-8-25-10-7-22-15-25;2-1-3/h1,3-7,10-13,15H,2,8-9,14H2,(H2,20,23,24);1H,(H,2,3)/b5-4+;
InChIKeyJHLGZMGQOYPQMK-FXRZFVDSSA-N
XLogP1.48
TPSA140.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-(hydroxymethyl)-N-(3-imidazol-1-ylpropyl)-N-(pyridin-3-ylmethyl)benzamide
CID 46982431
N-(3-imidazol-1-ylpropyl)-N-(pyridin-3-ylmethyl)spiro[2.2]pentane-2-carboxamide
CID 119069459
trans-(1S,3S)-3-hydroxy-N-(3-imidazol-1-ylpropyl)-N-(pyridin-3-ylmethyl)cyclohexane-1-carboxamide
CID 91783397
N-(3-imidazol-1-ylpropyl)-1-methyl-N-(pyridin-3-ylmethyl)azepane-2-carboxamide
CID 74244457
3-(2,6-diethylphenyl)-1-(3-imidazol-1-ylpropyl)-1-(pyridin-3-ylmethyl)thiourea
CID 5112135
N-(furan-3-ylmethyl)-3-imidazol-1-yl-N-(pyridin-3-ylmethyl)propan-1-amine
CID 46998655
3-imidazol-1-yl-N-(pyridin-3-ylmethyl)propan-1-amine;oxalic acid
CID 17052847
N-(2-cyanoethyl)-3-(4-methylphenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 78805523
N-(oxolan-2-ylmethyl)-3-phenyl-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 75904558
(E)-4-[2-(dimethylamino)ethyl-(pyridin-3-ylmethyl)amino]-4-oxobut-2-enoic acid
CID 60951962
1-(3-aminopropyl)-3,3-diethyl-1-(pyridin-3-ylmethyl)urea
CID 79153559
N-(3-imidazol-1-ylpropyl)-N-(pyridin-4-ylmethyl)isoquinoline-1-carboxamide
CID 46982202

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-aminopyrimidin-5-yl)-N-(3-imidazol-1-ylpropyl)-N-(pyridin-3-ylmethyl)prop-2-enamide;formic acid?
The IUPAC name of (E)-3-(2-aminopyrimidin-5-yl)-N-(3-imidazol-1-ylpropyl)-N-(pyridin-3-ylmethyl)prop-2-enamide;formic acid (CID 154912669) is (E)-3-(2-aminopyrimidin-5-yl)-N-(3-imidazol-1-ylpropyl)-N-(pyridin-3-ylmethyl)prop-2-enamide;formic acid.
What is the SMILES notation for (E)-3-(2-aminopyrimidin-5-yl)-N-(3-imidazol-1-ylpropyl)-N-(pyridin-3-ylmethyl)prop-2-enamide;formic acid?
The canonical SMILES for (E)-3-(2-aminopyrimidin-5-yl)-N-(3-imidazol-1-ylpropyl)-N-(pyridin-3-ylmethyl)prop-2-enamide;formic acid is Nc1ncc(/C=C/C(=O)N(CCCn2ccnc2)Cc2cccnc2)cn1.O=CO.
What is the InChIKey of (E)-3-(2-aminopyrimidin-5-yl)-N-(3-imidazol-1-ylpropyl)-N-(pyridin-3-ylmethyl)prop-2-enamide;formic acid?
The InChIKey is JHLGZMGQOYPQMK-FXRZFVDSSA-N. The full InChI is InChI=1S/C19H21N7O.CH2O2/c20-19-23-12-16(13-24-19)4-5-18(27)26(14-17-3-1-6-21-11-17)9-2-8-25-10-7-22-15-25;2-1-3/h1,3-7,10-13,15H,2,8-9,14H2,(H2,20,23,24);1H,(H,2,3)/b5-4+;.
What are the key properties of (E)-3-(2-aminopyrimidin-5-yl)-N-(3-imidazol-1-ylpropyl)-N-(pyridin-3-ylmethyl)prop-2-enamide;formic acid?
(E)-3-(2-aminopyrimidin-5-yl)-N-(3-imidazol-1-ylpropyl)-N-(pyridin-3-ylmethyl)prop-2-enamide;formic acid has a molecular weight of 409.45 g/mol, XLogP of 1.48, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-aminopyrimidin-5-yl)-N-(3-imidazol-1-ylpropyl)-N-(pyridin-3-ylmethyl)prop-2-enamide;formic acid is sourced from PubChem (CID 154912669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).