2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]ethanesulfinamide

C14H20ClN7OS — CID 153396621

IUPAC2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]ethanesulfinamide
SMILESCN1CCN(c2nc(NCCS(N)=O)c3cc(Cl)ncc3n2)CC1
InChIInChI=1S/C14H20ClN7OS/c1-21-3-5-22(6-4-21)14-19-11-9-18-12(15)8-10(11)13(20-14)17-2-7-24(16)23/h8-9H,2-7,16H2,1H3,(H,17,19,20)
InChIKeyKEIXFRVCRRCYCO-UHFFFAOYSA-N
MW369.88 g/mol
LogP0.46
Rot. Bonds5

About 2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]ethanesulfinamide

2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]ethanesulfinamide (PubChem CID 153396621) has the molecular formula C14H20ClN7OS and a molecular weight of 369.88 g/mol. Its IUPAC name is 2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]ethanesulfinamide.

Molecular Properties

Compound Name2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]ethanesulfinamide
PubChem CID153396621
Molecular FormulaC14H20ClN7OS
Molecular Weight369.88 g/mol
Exact Mass369.11
IUPAC Name2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]ethanesulfinamide
SMILESCN1CCN(c2nc(NCCS(N)=O)c3cc(Cl)ncc3n2)CC1
InChIInChI=1S/C14H20ClN7OS/c1-21-3-5-22(6-4-21)14-19-11-9-18-12(15)8-10(11)13(20-14)17-2-7-24(16)23/h8-9H,2-7,16H2,1H3,(H,17,19,20)
InChIKeyKEIXFRVCRRCYCO-UHFFFAOYSA-N
XLogP0.46
TPSA100.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.88
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]ethanesulfinamide?
The IUPAC name of 2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]ethanesulfinamide (CID 153396621) is 2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]ethanesulfinamide.
What is the SMILES notation for 2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]ethanesulfinamide?
The canonical SMILES for 2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]ethanesulfinamide is CN1CCN(c2nc(NCCS(N)=O)c3cc(Cl)ncc3n2)CC1.
What is the InChIKey of 2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]ethanesulfinamide?
The InChIKey is KEIXFRVCRRCYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN7OS/c1-21-3-5-22(6-4-21)14-19-11-9-18-12(15)8-10(11)13(20-14)17-2-7-24(16)23/h8-9H,2-7,16H2,1H3,(H,17,19,20).
What are the key properties of 2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]ethanesulfinamide?
2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]ethanesulfinamide has a molecular weight of 369.88 g/mol, XLogP of 0.46, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]ethanesulfinamide is sourced from PubChem (CID 153396621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).