1-[6-methyl-4-[(3-nitrophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylic acid

C20H21N5O4S — CID 23289451

IUPAC1-[6-methyl-4-[(3-nitrophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylic acid
SMILESCc1cc2c(NCc3cccc([N+](=O)[O-])c3)nc(N3CCC(C(=O)O)CC3)nc2s1
InChIInChI=1S/C20H21N5O4S/c1-12-9-16-17(21-11-13-3-2-4-15(10-13)25(28)29)22-20(23-18(16)30-12)24-7-5-14(6-8-24)19(26)27/h2-4,9-10,14H,5-8,11H2,1H3,(H,26,27)(H,21,22,23)
InChIKeyPFMMYLSSNKSZGP-UHFFFAOYSA-N
MW427.49 g/mol
LogP3.82
Rot. Bonds6

About 1-[6-methyl-4-[(3-nitrophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylic acid

1-[6-methyl-4-[(3-nitrophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylic acid (PubChem CID 23289451) has the molecular formula C20H21N5O4S and a molecular weight of 427.49 g/mol. Its IUPAC name is 1-[6-methyl-4-[(3-nitrophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-methyl-4-[(3-nitrophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylic acid
PubChem CID23289451
Molecular FormulaC20H21N5O4S
Molecular Weight427.49 g/mol
Exact Mass427.13
IUPAC Name1-[6-methyl-4-[(3-nitrophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylic acid
SMILESCc1cc2c(NCc3cccc([N+](=O)[O-])c3)nc(N3CCC(C(=O)O)CC3)nc2s1
InChIInChI=1S/C20H21N5O4S/c1-12-9-16-17(21-11-13-3-2-4-15(10-13)25(28)29)22-20(23-18(16)30-12)24-7-5-14(6-8-24)19(26)27/h2-4,9-10,14H,5-8,11H2,1H3,(H,26,27)(H,21,22,23)
InChIKeyPFMMYLSSNKSZGP-UHFFFAOYSA-N
XLogP3.82
TPSA121.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 53.82
H-Bond Donors ≤ 52
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'}

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Related Compounds

1-[6-chloro-4-[(3,4-dichlorophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylic acid
CID 23289716
6-methyl-N-[(3-nitrophenyl)methyl]-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-amine
CID 18460094
ethyl 1-[4-[(3,4-dichlorophenyl)methylamino]-6-nitrothieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate
CID 23289723
ethyl 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-6-methylthieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate
CID 23289769
4-[6-nitro-4-[(3-nitrophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]benzoic acid
CID 23289753
1-[4-[(3,4-dimethoxyphenyl)methylamino]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylic acid
CID 23289757
2-chloro-6-nitro-N-[(3-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-amine
CID 18460536
2-chloro-6-ethyl-N-[(3-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-amine
CID 18460434
1-[(3-nitrophenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 63032292
ethyl 1-[6-ethyl-4-[(4-fluorophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate
CID 23289765
5-chloro-6-methyl-N-[(3-nitrophenyl)methyl]-2-(1,2,4-triazol-1-yl)thieno[2,3-d]pyrimidin-4-amine
CID 18686816
1-[4-(1,3-benzodioxol-5-ylmethylamino)-5-methylthieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylic acid
CID 15840510

Frequently Asked Questions

What is the IUPAC name of 1-[6-methyl-4-[(3-nitrophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[6-methyl-4-[(3-nitrophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylic acid (CID 23289451) is 1-[6-methyl-4-[(3-nitrophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[6-methyl-4-[(3-nitrophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[6-methyl-4-[(3-nitrophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylic acid is Cc1cc2c(NCc3cccc([N+](=O)[O-])c3)nc(N3CCC(C(=O)O)CC3)nc2s1.
What is the InChIKey of 1-[6-methyl-4-[(3-nitrophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylic acid?
The InChIKey is PFMMYLSSNKSZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O4S/c1-12-9-16-17(21-11-13-3-2-4-15(10-13)25(28)29)22-20(23-18(16)30-12)24-7-5-14(6-8-24)19(26)27/h2-4,9-10,14H,5-8,11H2,1H3,(H,26,27)(H,21,22,23).
What are the key properties of 1-[6-methyl-4-[(3-nitrophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylic acid?
1-[6-methyl-4-[(3-nitrophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 427.49 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-methyl-4-[(3-nitrophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 23289451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).