2-N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-5-nitro-4-N-propan-2-ylpyridine-2,4-diamine

C18H25N7O3 — CID 90177670

IUPAC2-N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-5-nitro-4-N-propan-2-ylpyridine-2,4-diamine
SMILESCOC1CCN(c2nccc(Nc3cc(NC(C)C)c([N+](=O)[O-])cn3)n2)CC1
InChIInChI=1S/C18H25N7O3/c1-12(2)21-14-10-17(20-11-15(14)25(26)27)22-16-4-7-19-18(23-16)24-8-5-13(28-3)6-9-24/h4,7,10-13H,5-6,8-9H2,1-3H3,(H2,19,20,21,22,23)
InChIKeyJEJWWIFLJIFMQL-UHFFFAOYSA-N
MW387.44 g/mol
LogP2.96
Rot. Bonds7

About 2-N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-5-nitro-4-N-propan-2-ylpyridine-2,4-diamine

2-N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-5-nitro-4-N-propan-2-ylpyridine-2,4-diamine (PubChem CID 90177670) has the molecular formula C18H25N7O3 and a molecular weight of 387.44 g/mol. Its IUPAC name is 2-N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-5-nitro-4-N-propan-2-ylpyridine-2,4-diamine.

Molecular Properties

Compound Name2-N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-5-nitro-4-N-propan-2-ylpyridine-2,4-diamine
PubChem CID90177670
Molecular FormulaC18H25N7O3
Molecular Weight387.44 g/mol
Exact Mass387.20
IUPAC Name2-N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-5-nitro-4-N-propan-2-ylpyridine-2,4-diamine
SMILESCOC1CCN(c2nccc(Nc3cc(NC(C)C)c([N+](=O)[O-])cn3)n2)CC1
InChIInChI=1S/C18H25N7O3/c1-12(2)21-14-10-17(20-11-15(14)25(26)27)22-16-4-7-19-18(23-16)24-8-5-13(28-3)6-9-24/h4,7,10-13H,5-6,8-9H2,1-3H3,(H2,19,20,21,22,23)
InChIKeyJEJWWIFLJIFMQL-UHFFFAOYSA-N
XLogP2.96
TPSA118.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-3-methyl-1-propan-2-ylpyrrolo[3,2-c]pyridin-6-amine
CID 144632955
N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-8-(3-methylazetidin-1-yl)-5-propan-2-yl-2,7-naphthyridin-3-amine
CID 156550602
methanethiol;N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-8-(3-methylazetidin-1-yl)-5-propan-2-yl-2,7-naphthyridin-3-amine
CID 156802118
1-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl]pyrrolidine-3-carboxylic acid
CID 155142868
8-(3-ethylazetidin-1-yl)-N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-5-propan-2-yl-2,7-naphthyridin-3-amine;molecular hydrogen
CID 156802140
N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-2-(1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-amine
CID 86278567
N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-8-[3-[(methylsulfonimidoyl)methyl]azetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-amine
CID 167362049
1-benzyl-N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-2-methylimidazo[4,5-c]pyridin-6-amine
CID 90183495
6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-N-piperidin-4-yl-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxamide
CID 142607761
1-(3H-benzimidazol-5-ylmethyl)-N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-2-methylimidazo[4,5-c]pyridin-6-amine
CID 90177676
2-[[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]pyrrolo[3,2-c]pyridin-1-yl]methoxy]ethyl-dimethylsilanylium
CID 144632959
6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-N-(2-methylsulfonylethyl)-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxamide
CID 90183283

Frequently Asked Questions

What is the IUPAC name of 2-N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-5-nitro-4-N-propan-2-ylpyridine-2,4-diamine?
The IUPAC name of 2-N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-5-nitro-4-N-propan-2-ylpyridine-2,4-diamine (CID 90177670) is 2-N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-5-nitro-4-N-propan-2-ylpyridine-2,4-diamine.
What is the SMILES notation for 2-N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-5-nitro-4-N-propan-2-ylpyridine-2,4-diamine?
The canonical SMILES for 2-N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-5-nitro-4-N-propan-2-ylpyridine-2,4-diamine is COC1CCN(c2nccc(Nc3cc(NC(C)C)c([N+](=O)[O-])cn3)n2)CC1.
What is the InChIKey of 2-N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-5-nitro-4-N-propan-2-ylpyridine-2,4-diamine?
The InChIKey is JEJWWIFLJIFMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N7O3/c1-12(2)21-14-10-17(20-11-15(14)25(26)27)22-16-4-7-19-18(23-16)24-8-5-13(28-3)6-9-24/h4,7,10-13H,5-6,8-9H2,1-3H3,(H2,19,20,21,22,23).
What are the key properties of 2-N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-5-nitro-4-N-propan-2-ylpyridine-2,4-diamine?
2-N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-5-nitro-4-N-propan-2-ylpyridine-2,4-diamine has a molecular weight of 387.44 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-5-nitro-4-N-propan-2-ylpyridine-2,4-diamine is sourced from PubChem (CID 90177670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).