N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]naphthalene-2-carboxamide

C21H19N5O — CID 122308040

IUPACN-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]naphthalene-2-carboxamide
SMILESO=C(NCCNc1cc(-n2cccc2)ncn1)c1ccc2ccccc2c1
InChIInChI=1S/C21H19N5O/c27-21(18-8-7-16-5-1-2-6-17(16)13-18)23-10-9-22-19-14-20(25-15-24-19)26-11-3-4-12-26/h1-8,11-15H,9-10H2,(H,23,27)(H,22,24,25)
InChIKeyQMHCWKDXEJWDJR-UHFFFAOYSA-N
MW357.42 g/mol
LogP3.26
Rot. Bonds6

About N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]naphthalene-2-carboxamide

N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]naphthalene-2-carboxamide (PubChem CID 122308040) has the molecular formula C21H19N5O and a molecular weight of 357.42 g/mol. Its IUPAC name is N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]naphthalene-2-carboxamide
PubChem CID122308040
Molecular FormulaC21H19N5O
Molecular Weight357.42 g/mol
Exact Mass357.16
IUPAC NameN-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]naphthalene-2-carboxamide
SMILESO=C(NCCNc1cc(-n2cccc2)ncn1)c1ccc2ccccc2c1
InChIInChI=1S/C21H19N5O/c27-21(18-8-7-16-5-1-2-6-17(16)13-18)23-10-9-22-19-14-20(25-15-24-19)26-11-3-4-12-26/h1-8,11-15H,9-10H2,(H,23,27)(H,22,24,25)
InChIKeyQMHCWKDXEJWDJR-UHFFFAOYSA-N
XLogP3.26
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.42
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,4-dimethyl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzamide
CID 122308024
4-methyl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzamide
CID 122308022
2,4-dimethyl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]-1,3-thiazole-5-carboxamide
CID 71799988
N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]naphthalene-2-carboxamide
CID 121074510
N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]cyclopentanecarboxamide
CID 71799969
4-propyl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]thiadiazole-5-carboxamide
CID 122308142
N-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]naphthalene-2-carboxamide
CID 122321030
2-(2-chloro-6-fluorophenyl)-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]acetamide
CID 122308294
N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]-4-pyrrol-1-ylbenzamide
CID 122314351
1-naphthalen-2-yl-3-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]urea
CID 56920649
2-(4-chlorophenoxy)-2-methyl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]propanamide
CID 71799987
(E)-3-(2-methylphenyl)-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]prop-2-enamide
CID 122308286

Frequently Asked Questions

What is the IUPAC name of N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]naphthalene-2-carboxamide?
The IUPAC name of N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]naphthalene-2-carboxamide (CID 122308040) is N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]naphthalene-2-carboxamide.
What is the SMILES notation for N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]naphthalene-2-carboxamide?
The canonical SMILES for N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]naphthalene-2-carboxamide is O=C(NCCNc1cc(-n2cccc2)ncn1)c1ccc2ccccc2c1.
What is the InChIKey of N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]naphthalene-2-carboxamide?
The InChIKey is QMHCWKDXEJWDJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O/c27-21(18-8-7-16-5-1-2-6-17(16)13-18)23-10-9-22-19-14-20(25-15-24-19)26-11-3-4-12-26/h1-8,11-15H,9-10H2,(H,23,27)(H,22,24,25).
What are the key properties of N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]naphthalene-2-carboxamide?
N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]naphthalene-2-carboxamide has a molecular weight of 357.42 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]naphthalene-2-carboxamide is sourced from PubChem (CID 122308040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).