4-N-[4-[(3R)-3-(methylamino)piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-2-nitrobenzene-1,4-diamine

C19H25N7O2 — CID 118977424

IUPAC4-N-[4-[(3R)-3-(methylamino)piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-2-nitrobenzene-1,4-diamine
SMILESCN[C@@H]1CCCN(c2nc(Nc3ccc(N)c([N+](=O)[O-])c3)nc3c2CCC3)C1
InChIInChI=1S/C19H25N7O2/c1-21-13-4-3-9-25(11-13)18-14-5-2-6-16(14)23-19(24-18)22-12-7-8-15(20)17(10-12)26(27)28/h7-8,10,13,21H,2-6,9,11,20H2,1H3,(H,22,23,24)/t13-/m1/s1
InChIKeyHBEDCPHSSAWNCL-CYBMUJFWSA-N
MW383.46 g/mol
LogP2.39
Rot. Bonds5

About 4-N-[4-[(3R)-3-(methylamino)piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-2-nitrobenzene-1,4-diamine

4-N-[4-[(3R)-3-(methylamino)piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-2-nitrobenzene-1,4-diamine (PubChem CID 118977424) has the molecular formula C19H25N7O2 and a molecular weight of 383.46 g/mol. Its IUPAC name is 4-N-[4-[(3R)-3-(methylamino)piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-2-nitrobenzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[4-[(3R)-3-(methylamino)piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-2-nitrobenzene-1,4-diamine
PubChem CID118977424
Molecular FormulaC19H25N7O2
Molecular Weight383.46 g/mol
Exact Mass383.21
IUPAC Name4-N-[4-[(3R)-3-(methylamino)piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-2-nitrobenzene-1,4-diamine
SMILESCN[C@@H]1CCCN(c2nc(Nc3ccc(N)c([N+](=O)[O-])c3)nc3c2CCC3)C1
InChIInChI=1S/C19H25N7O2/c1-21-13-4-3-9-25(11-13)18-14-5-2-6-16(14)23-19(24-18)22-12-7-8-15(20)17(10-12)26(27)28/h7-8,10,13,21H,2-6,9,11,20H2,1H3,(H,22,23,24)/t13-/m1/s1
InChIKeyHBEDCPHSSAWNCL-CYBMUJFWSA-N
XLogP2.39
TPSA122.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.46
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[(3S)-1-[2-(4-amino-3-nitroanilino)-5,6,7,8-tetrahydroquinazolin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride
CID 118976895
2-methyl-5-[[4-[(3R)-3-(methylamino)piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]amino]benzonitrile;dihydrochloride
CID 118977378
4-N-[4-[(3R)-3-(methylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]-2-nitrobenzene-1,4-diamine;dihydrochloride
CID 121292763
4-N-[4-[3-(methylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]-2-nitrobenzene-1,4-diamine;dihydrochloride
CID 140625435
4-[3-(methylamino)piperidin-1-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinazolin-2-amine;dihydrochloride
CID 118977244
N-[(3R)-1-[2-[4-amino-3-(trifluoromethyl)anilino]-5,6,7,8-tetrahydroquinazolin-4-yl]piperidin-3-yl]acetamide;hydrochloride
CID 118977339
N-[1-[2-[4-amino-3-(trifluoromethyl)anilino]-5,6,7,8-tetrahydroquinazolin-4-yl]piperidin-3-yl]acetamide;hydrochloride
CID 118977340
4-N-[4-(3-aminopiperidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-2-(trifluoromethyl)benzene-1,4-diamine;dihydrochloride
CID 140708684
4-N-[4-[(3R)-3-(ethylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]-2-nitrobenzene-1,4-diamine
CID 121292741
N-[(3R)-1-[2-(3-cyano-4-fluoroanilino)-5,6,7,8-tetrahydroquinazolin-4-yl]piperidin-3-yl]acetamide
CID 118977226
3-N-[4-[3-(methylamino)pyrrolidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-5-(trifluoromethyl)benzene-1,3-diamine
CID 140708689
N-[1-[2-(4-amino-3-nitroanilino)quinazolin-4-yl]pyrrolidin-3-yl]acetamide
CID 140708712

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-[(3R)-3-(methylamino)piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-2-nitrobenzene-1,4-diamine?
The IUPAC name of 4-N-[4-[(3R)-3-(methylamino)piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-2-nitrobenzene-1,4-diamine (CID 118977424) is 4-N-[4-[(3R)-3-(methylamino)piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-2-nitrobenzene-1,4-diamine.
What is the SMILES notation for 4-N-[4-[(3R)-3-(methylamino)piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-2-nitrobenzene-1,4-diamine?
The canonical SMILES for 4-N-[4-[(3R)-3-(methylamino)piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-2-nitrobenzene-1,4-diamine is CN[C@@H]1CCCN(c2nc(Nc3ccc(N)c([N+](=O)[O-])c3)nc3c2CCC3)C1.
What is the InChIKey of 4-N-[4-[(3R)-3-(methylamino)piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-2-nitrobenzene-1,4-diamine?
The InChIKey is HBEDCPHSSAWNCL-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H25N7O2/c1-21-13-4-3-9-25(11-13)18-14-5-2-6-16(14)23-19(24-18)22-12-7-8-15(20)17(10-12)26(27)28/h7-8,10,13,21H,2-6,9,11,20H2,1H3,(H,22,23,24)/t13-/m1/s1.
What are the key properties of 4-N-[4-[(3R)-3-(methylamino)piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-2-nitrobenzene-1,4-diamine?
4-N-[4-[(3R)-3-(methylamino)piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-2-nitrobenzene-1,4-diamine has a molecular weight of 383.46 g/mol, XLogP of 2.39, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-[(3R)-3-(methylamino)piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-2-nitrobenzene-1,4-diamine is sourced from PubChem (CID 118977424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).