N-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]-5-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]pentanamide

C24H27N7O2 — CID 155674141

IUPACN-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]-5-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]pentanamide
SMILESCNc1cc(-c2cccc(NC(=O)CCCCNC(=O)/C=C/c3cccnc3)c2)nc(N)n1
InChIInChI=1S/C24H27N7O2/c1-26-21-15-20(30-24(25)31-21)18-7-4-8-19(14-18)29-23(33)9-2-3-13-28-22(32)11-10-17-6-5-12-27-16-17/h4-8,10-12,14-16H,2-3,9,13H2,1H3,(H,28,32)(H,29,33)(H3,25,26,30,31)/b11-10+
InChIKeyWEHNTOHBOXDTKX-ZHACJKMWSA-N
MW445.53 g/mol
LogP3.10
Rot. Bonds10

About N-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]-5-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]pentanamide

N-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]-5-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]pentanamide (PubChem CID 155674141) has the molecular formula C24H27N7O2 and a molecular weight of 445.53 g/mol. Its IUPAC name is N-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]-5-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]pentanamide.

Molecular Properties

Compound NameN-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]-5-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]pentanamide
PubChem CID155674141
Molecular FormulaC24H27N7O2
Molecular Weight445.53 g/mol
Exact Mass445.22
IUPAC NameN-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]-5-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]pentanamide
SMILESCNc1cc(-c2cccc(NC(=O)CCCCNC(=O)/C=C/c3cccnc3)c2)nc(N)n1
InChIInChI=1S/C24H27N7O2/c1-26-21-15-20(30-24(25)31-21)18-7-4-8-19(14-18)29-23(33)9-2-3-13-28-22(32)11-10-17-6-5-12-27-16-17/h4-8,10-12,14-16H,2-3,9,13H2,1H3,(H,28,32)(H,29,33)(H3,25,26,30,31)/b11-10+
InChIKeyWEHNTOHBOXDTKX-ZHACJKMWSA-N
XLogP3.10
TPSA134.92 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.53
LogP ≤ 53.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 90190210
7-(3-pyridin-3-ylprop-2-enoylamino)heptanoic acid
CID 74872321
N-[4-(propylaminocarbamoyl)phenyl]-7-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]heptanamide
CID 167438165
(E)-N-(3-chlorophenyl)-3-pyridin-3-ylprop-2-enamide
CID 47148186
N-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]-2-oxo-2-phenylacetamide
CID 90189271
N-(3-methylphenyl)-3-pyridin-3-ylprop-2-enamide
CID 71899114
(E)-N-[3-(methylcarbamoylamino)phenyl]-3-pyridin-3-ylprop-2-enamide
CID 38160719
(E)-N-(2-hydroxyethyl)-3-pyridin-3-ylprop-2-enamide
CID 43416816
3-pyridin-3-yl-N-(3-sulfonylpropyl)prop-2-enamide
CID 173201309
(E)-N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-pyridin-3-ylprop-2-enamide
CID 38041841
(E)-N-(5-hydroxy-4-methylpentyl)-3-pyridin-3-ylprop-2-enamide
CID 113340817
N-methyl-3-pyridin-3-ylprop-2-enamide
CID 73116356

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]-5-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]pentanamide?
The IUPAC name of N-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]-5-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]pentanamide (CID 155674141) is N-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]-5-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]pentanamide.
What is the SMILES notation for N-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]-5-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]pentanamide?
The canonical SMILES for N-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]-5-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]pentanamide is CNc1cc(-c2cccc(NC(=O)CCCCNC(=O)/C=C/c3cccnc3)c2)nc(N)n1.
What is the InChIKey of N-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]-5-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]pentanamide?
The InChIKey is WEHNTOHBOXDTKX-ZHACJKMWSA-N. The full InChI is InChI=1S/C24H27N7O2/c1-26-21-15-20(30-24(25)31-21)18-7-4-8-19(14-18)29-23(33)9-2-3-13-28-22(32)11-10-17-6-5-12-27-16-17/h4-8,10-12,14-16H,2-3,9,13H2,1H3,(H,28,32)(H,29,33)(H3,25,26,30,31)/b11-10+.
What are the key properties of N-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]-5-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]pentanamide?
N-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]-5-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]pentanamide has a molecular weight of 445.53 g/mol, XLogP of 3.10, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]-5-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]pentanamide is sourced from PubChem (CID 155674141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).