5-chloro-N-[2-[1,4-dimethyl-5-(4-nitrophenyl)pyrazol-3-yl]oxyethyl]thieno[2,3-d]pyrimidin-4-amine;methane

C20H21ClN6O3S — CID 160527051

IUPAC5-chloro-N-[2-[1,4-dimethyl-5-(4-nitrophenyl)pyrazol-3-yl]oxyethyl]thieno[2,3-d]pyrimidin-4-amine;methane
SMILESC.Cc1c(OCCNc2ncnc3scc(Cl)c23)nn(C)c1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H17ClN6O3S.CH4/c1-11-16(12-3-5-13(6-4-12)26(27)28)25(2)24-18(11)29-8-7-21-17-15-14(20)9-30-19(15)23-10-22-17;/h3-6,9-10H,7-8H2,1-2H3,(H,21,22,23);1H4
InChIKeyQVAUFAMRZVRFSM-UHFFFAOYSA-N
MW460.95 g/mol
LogP5.09
Rot. Bonds7

About 5-chloro-N-[2-[1,4-dimethyl-5-(4-nitrophenyl)pyrazol-3-yl]oxyethyl]thieno[2,3-d]pyrimidin-4-amine;methane

5-chloro-N-[2-[1,4-dimethyl-5-(4-nitrophenyl)pyrazol-3-yl]oxyethyl]thieno[2,3-d]pyrimidin-4-amine;methane (PubChem CID 160527051) has the molecular formula C20H21ClN6O3S and a molecular weight of 460.95 g/mol. Its IUPAC name is 5-chloro-N-[2-[1,4-dimethyl-5-(4-nitrophenyl)pyrazol-3-yl]oxyethyl]thieno[2,3-d]pyrimidin-4-amine;methane.

Molecular Properties

Compound Name5-chloro-N-[2-[1,4-dimethyl-5-(4-nitrophenyl)pyrazol-3-yl]oxyethyl]thieno[2,3-d]pyrimidin-4-amine;methane
PubChem CID160527051
Molecular FormulaC20H21ClN6O3S
Molecular Weight460.95 g/mol
Exact Mass460.11
IUPAC Name5-chloro-N-[2-[1,4-dimethyl-5-(4-nitrophenyl)pyrazol-3-yl]oxyethyl]thieno[2,3-d]pyrimidin-4-amine;methane
SMILESC.Cc1c(OCCNc2ncnc3scc(Cl)c23)nn(C)c1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H17ClN6O3S.CH4/c1-11-16(12-3-5-13(6-4-12)26(27)28)25(2)24-18(11)29-8-7-21-17-15-14(20)9-30-19(15)23-10-22-17;/h3-6,9-10H,7-8H2,1-2H3,(H,21,22,23);1H4
InChIKeyQVAUFAMRZVRFSM-UHFFFAOYSA-N
XLogP5.09
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.95
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-[1,4-dimethyl-5-(4-nitrophenyl)pyrazol-3-yl]oxyethyl]thieno[2,3-d]pyrimidin-4-amine;methane?
The IUPAC name of 5-chloro-N-[2-[1,4-dimethyl-5-(4-nitrophenyl)pyrazol-3-yl]oxyethyl]thieno[2,3-d]pyrimidin-4-amine;methane (CID 160527051) is 5-chloro-N-[2-[1,4-dimethyl-5-(4-nitrophenyl)pyrazol-3-yl]oxyethyl]thieno[2,3-d]pyrimidin-4-amine;methane.
What is the SMILES notation for 5-chloro-N-[2-[1,4-dimethyl-5-(4-nitrophenyl)pyrazol-3-yl]oxyethyl]thieno[2,3-d]pyrimidin-4-amine;methane?
The canonical SMILES for 5-chloro-N-[2-[1,4-dimethyl-5-(4-nitrophenyl)pyrazol-3-yl]oxyethyl]thieno[2,3-d]pyrimidin-4-amine;methane is C.Cc1c(OCCNc2ncnc3scc(Cl)c23)nn(C)c1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 5-chloro-N-[2-[1,4-dimethyl-5-(4-nitrophenyl)pyrazol-3-yl]oxyethyl]thieno[2,3-d]pyrimidin-4-amine;methane?
The InChIKey is QVAUFAMRZVRFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN6O3S.CH4/c1-11-16(12-3-5-13(6-4-12)26(27)28)25(2)24-18(11)29-8-7-21-17-15-14(20)9-30-19(15)23-10-22-17;/h3-6,9-10H,7-8H2,1-2H3,(H,21,22,23);1H4.
What are the key properties of 5-chloro-N-[2-[1,4-dimethyl-5-(4-nitrophenyl)pyrazol-3-yl]oxyethyl]thieno[2,3-d]pyrimidin-4-amine;methane?
5-chloro-N-[2-[1,4-dimethyl-5-(4-nitrophenyl)pyrazol-3-yl]oxyethyl]thieno[2,3-d]pyrimidin-4-amine;methane has a molecular weight of 460.95 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-[1,4-dimethyl-5-(4-nitrophenyl)pyrazol-3-yl]oxyethyl]thieno[2,3-d]pyrimidin-4-amine;methane is sourced from PubChem (CID 160527051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).