N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]-4-pyrrol-1-ylbenzamide

C22H21N7O — CID 122314351

IUPACN-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]-4-pyrrol-1-ylbenzamide
SMILESO=C(NCCNc1cc(Nc2ccccn2)ncn1)c1ccc(-n2cccc2)cc1
InChIInChI=1S/C22H21N7O/c30-22(17-6-8-18(9-7-17)29-13-3-4-14-29)25-12-11-24-20-15-21(27-16-26-20)28-19-5-1-2-10-23-19/h1-10,13-16H,11-12H2,(H,25,30)(H2,23,24,26,27,28)
InChIKeyDOORGAIJAMJQDG-UHFFFAOYSA-N
MW399.46 g/mol
LogP3.25
Rot. Bonds8

About N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]-4-pyrrol-1-ylbenzamide

N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]-4-pyrrol-1-ylbenzamide (PubChem CID 122314351) has the molecular formula C22H21N7O and a molecular weight of 399.46 g/mol. Its IUPAC name is N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]-4-pyrrol-1-ylbenzamide.

Molecular Properties

Compound NameN-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]-4-pyrrol-1-ylbenzamide
PubChem CID122314351
Molecular FormulaC22H21N7O
Molecular Weight399.46 g/mol
Exact Mass399.18
IUPAC NameN-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]-4-pyrrol-1-ylbenzamide
SMILESO=C(NCCNc1cc(Nc2ccccn2)ncn1)c1ccc(-n2cccc2)cc1
InChIInChI=1S/C22H21N7O/c30-22(17-6-8-18(9-7-17)29-13-3-4-14-29)25-12-11-24-20-15-21(27-16-26-20)28-19-5-1-2-10-23-19/h1-10,13-16H,11-12H2,(H,25,30)(H2,23,24,26,27,28)
InChIKeyDOORGAIJAMJQDG-UHFFFAOYSA-N
XLogP3.25
TPSA96.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]quinoxaline-6-carboxamide
CID 122314374
4-tert-butyl-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzamide
CID 122314519
N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]quinoline-2-carboxamide
CID 122314258
N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]butanamide
CID 122314104
N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]-1,3-benzothiazole-2-carboxamide
CID 122314294
N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]-1-benzofuran-2-carboxamide
CID 122314281
4-methyl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzamide
CID 122308022
2,2-diphenyl-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]acetamide
CID 122314152
2-chloro-4-fluoro-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]benzamide
CID 71800122
N-[2-[(4-pyrrol-1-ylbenzoyl)amino]ethyl]pyridine-4-carboxamide
CID 108542296
4-iodo-N-[2-[[6-(pyridin-2-ylamino)pyridazin-3-yl]amino]ethyl]benzamide
CID 121064919
N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]naphthalene-2-carboxamide
CID 122308040

Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]-4-pyrrol-1-ylbenzamide?
The IUPAC name of N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]-4-pyrrol-1-ylbenzamide (CID 122314351) is N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]-4-pyrrol-1-ylbenzamide.
What is the SMILES notation for N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]-4-pyrrol-1-ylbenzamide?
The canonical SMILES for N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]-4-pyrrol-1-ylbenzamide is O=C(NCCNc1cc(Nc2ccccn2)ncn1)c1ccc(-n2cccc2)cc1.
What is the InChIKey of N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]-4-pyrrol-1-ylbenzamide?
The InChIKey is DOORGAIJAMJQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7O/c30-22(17-6-8-18(9-7-17)29-13-3-4-14-29)25-12-11-24-20-15-21(27-16-26-20)28-19-5-1-2-10-23-19/h1-10,13-16H,11-12H2,(H,25,30)(H2,23,24,26,27,28).
What are the key properties of N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]-4-pyrrol-1-ylbenzamide?
N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]-4-pyrrol-1-ylbenzamide has a molecular weight of 399.46 g/mol, XLogP of 3.25, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]-4-pyrrol-1-ylbenzamide is sourced from PubChem (CID 122314351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).