(1R)-3-[[4-[(2-methylquinolin-6-yl)amino]-5-nitropyrimidin-2-yl]amino]cyclopentane-1-carboxylic acid

C20H20N6O4 — CID 90399182

IUPAC(1R)-3-[[4-[(2-methylquinolin-6-yl)amino]-5-nitropyrimidin-2-yl]amino]cyclopentane-1-carboxylic acid
SMILESCc1ccc2cc(Nc3nc(NC4CC[C@@H](C(=O)O)C4)ncc3[N+](=O)[O-])ccc2n1
InChIInChI=1S/C20H20N6O4/c1-11-2-3-12-8-14(6-7-16(12)22-11)23-18-17(26(29)30)10-21-20(25-18)24-15-5-4-13(9-15)19(27)28/h2-3,6-8,10,13,15H,4-5,9H2,1H3,(H,27,28)(H2,21,23,24,25)/t13-,15?/m1/s1
InChIKeyRKAPTWWTPQMDDT-AFYYWNPRSA-N
MW408.42 g/mol
LogP3.65
Rot. Bonds6

About (1R)-3-[[4-[(2-methylquinolin-6-yl)amino]-5-nitropyrimidin-2-yl]amino]cyclopentane-1-carboxylic acid

(1R)-3-[[4-[(2-methylquinolin-6-yl)amino]-5-nitropyrimidin-2-yl]amino]cyclopentane-1-carboxylic acid (PubChem CID 90399182) has the molecular formula C20H20N6O4 and a molecular weight of 408.42 g/mol. Its IUPAC name is (1R)-3-[[4-[(2-methylquinolin-6-yl)amino]-5-nitropyrimidin-2-yl]amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name(1R)-3-[[4-[(2-methylquinolin-6-yl)amino]-5-nitropyrimidin-2-yl]amino]cyclopentane-1-carboxylic acid
PubChem CID90399182
Molecular FormulaC20H20N6O4
Molecular Weight408.42 g/mol
Exact Mass408.15
IUPAC Name(1R)-3-[[4-[(2-methylquinolin-6-yl)amino]-5-nitropyrimidin-2-yl]amino]cyclopentane-1-carboxylic acid
SMILESCc1ccc2cc(Nc3nc(NC4CC[C@@H](C(=O)O)C4)ncc3[N+](=O)[O-])ccc2n1
InChIInChI=1S/C20H20N6O4/c1-11-2-3-12-8-14(6-7-16(12)22-11)23-18-17(26(29)30)10-21-20(25-18)24-15-5-4-13(9-15)19(27)28/h2-3,6-8,10,13,15H,4-5,9H2,1H3,(H,27,28)(H2,21,23,24,25)/t13-,15?/m1/s1
InChIKeyRKAPTWWTPQMDDT-AFYYWNPRSA-N
XLogP3.65
TPSA143.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1R)-3-[[4-[(2-methylquinolin-6-yl)amino]-5-nitropyrimidin-2-yl]amino]cyclopentane-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

trans-(1R,3R)-3-[[5-amino-4-[(2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]cyclopentane-1-carboxamide
CID 90389749
3-[[3-(2-methylquinolin-6-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxylic acid
CID 123610593
3-[(5-nitropyrimidin-2-yl)amino]cyclopentane-1-carboxylic acid
CID 66031982
3-[(5-methylpyrimidin-2-yl)amino]cyclopentane-1-carboxylic acid
CID 66030583
4-[[2-[(4-methyloxan-4-yl)amino]-5-nitropyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid
CID 175751777
[3-[[2-(4-fluoroanilino)-5-nitropyrimidin-4-yl]amino]phenyl]carbamic acid
CID 90358710
3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxylic acid
CID 66890408
2-[[2-(cycloheptylamino)-5-nitropyrimidin-4-yl]amino]benzamide
CID 52948120
cis-(1R,3S)-3-[(5-nitro-1,3-thiazol-2-yl)amino]cyclopentane-1-carboxylic acid
CID 106322245
4-[(2-chloro-5-nitro-4-pyridinyl)amino]cyclohexane-1-carboxylic acid;hydrochloride
CID 86692809
cis-(1R,3S)-3-(5-chloro-2-methyl-4-nitroanilino)cyclopentane-1-carboxylic acid
CID 106322001
3-[(2-methylquinolin-4-yl)amino]cyclopentane-1-carboxylic acid
CID 66032758

Frequently Asked Questions

What is the IUPAC name of (1R)-3-[[4-[(2-methylquinolin-6-yl)amino]-5-nitropyrimidin-2-yl]amino]cyclopentane-1-carboxylic acid?
The IUPAC name of (1R)-3-[[4-[(2-methylquinolin-6-yl)amino]-5-nitropyrimidin-2-yl]amino]cyclopentane-1-carboxylic acid (CID 90399182) is (1R)-3-[[4-[(2-methylquinolin-6-yl)amino]-5-nitropyrimidin-2-yl]amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for (1R)-3-[[4-[(2-methylquinolin-6-yl)amino]-5-nitropyrimidin-2-yl]amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for (1R)-3-[[4-[(2-methylquinolin-6-yl)amino]-5-nitropyrimidin-2-yl]amino]cyclopentane-1-carboxylic acid is Cc1ccc2cc(Nc3nc(NC4CC[C@@H](C(=O)O)C4)ncc3[N+](=O)[O-])ccc2n1.
What is the InChIKey of (1R)-3-[[4-[(2-methylquinolin-6-yl)amino]-5-nitropyrimidin-2-yl]amino]cyclopentane-1-carboxylic acid?
The InChIKey is RKAPTWWTPQMDDT-AFYYWNPRSA-N. The full InChI is InChI=1S/C20H20N6O4/c1-11-2-3-12-8-14(6-7-16(12)22-11)23-18-17(26(29)30)10-21-20(25-18)24-15-5-4-13(9-15)19(27)28/h2-3,6-8,10,13,15H,4-5,9H2,1H3,(H,27,28)(H2,21,23,24,25)/t13-,15?/m1/s1.
What are the key properties of (1R)-3-[[4-[(2-methylquinolin-6-yl)amino]-5-nitropyrimidin-2-yl]amino]cyclopentane-1-carboxylic acid?
(1R)-3-[[4-[(2-methylquinolin-6-yl)amino]-5-nitropyrimidin-2-yl]amino]cyclopentane-1-carboxylic acid has a molecular weight of 408.42 g/mol, XLogP of 3.65, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-3-[[4-[(2-methylquinolin-6-yl)amino]-5-nitropyrimidin-2-yl]amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 90399182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).