6-chloro-2-(4-methylpiperazin-1-yl)-N-(2-thiophen-2-ylethyl)pyrido[3,4-d]pyrimidin-4-amine

C18H21ClN6S — CID 146350686

IUPAC6-chloro-2-(4-methylpiperazin-1-yl)-N-(2-thiophen-2-ylethyl)pyrido[3,4-d]pyrimidin-4-amine
SMILESCN1CCN(c2nc(NCCc3cccs3)c3cc(Cl)ncc3n2)CC1
InChIInChI=1S/C18H21ClN6S/c1-24-6-8-25(9-7-24)18-22-15-12-21-16(19)11-14(15)17(23-18)20-5-4-13-3-2-10-26-13/h2-3,10-12H,4-9H2,1H3,(H,20,22,23)
InChIKeyOETZJRAAVMEDFD-UHFFFAOYSA-N
MW388.93 g/mol
LogP3.15
Rot. Bonds5

About 6-chloro-2-(4-methylpiperazin-1-yl)-N-(2-thiophen-2-ylethyl)pyrido[3,4-d]pyrimidin-4-amine

6-chloro-2-(4-methylpiperazin-1-yl)-N-(2-thiophen-2-ylethyl)pyrido[3,4-d]pyrimidin-4-amine (PubChem CID 146350686) has the molecular formula C18H21ClN6S and a molecular weight of 388.93 g/mol. Its IUPAC name is 6-chloro-2-(4-methylpiperazin-1-yl)-N-(2-thiophen-2-ylethyl)pyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-2-(4-methylpiperazin-1-yl)-N-(2-thiophen-2-ylethyl)pyrido[3,4-d]pyrimidin-4-amine
PubChem CID146350686
Molecular FormulaC18H21ClN6S
Molecular Weight388.93 g/mol
Exact Mass388.12
IUPAC Name6-chloro-2-(4-methylpiperazin-1-yl)-N-(2-thiophen-2-ylethyl)pyrido[3,4-d]pyrimidin-4-amine
SMILESCN1CCN(c2nc(NCCc3cccs3)c3cc(Cl)ncc3n2)CC1
InChIInChI=1S/C18H21ClN6S/c1-24-6-8-25(9-7-24)18-22-15-12-21-16(19)11-14(15)17(23-18)20-5-4-13-3-2-10-26-13/h2-3,10-12H,4-9H2,1H3,(H,20,22,23)
InChIKeyOETZJRAAVMEDFD-UHFFFAOYSA-N
XLogP3.15
TPSA57.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.93
LogP ≤ 53.15
H-Bond Donors ≤ 51
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 6-chloro-2-(4-methylpiperazin-1-yl)-N-(2-thiophen-2-ylethyl)pyrido[3,4-d]pyrimidin-4-amine?
The IUPAC name of 6-chloro-2-(4-methylpiperazin-1-yl)-N-(2-thiophen-2-ylethyl)pyrido[3,4-d]pyrimidin-4-amine (CID 146350686) is 6-chloro-2-(4-methylpiperazin-1-yl)-N-(2-thiophen-2-ylethyl)pyrido[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 6-chloro-2-(4-methylpiperazin-1-yl)-N-(2-thiophen-2-ylethyl)pyrido[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 6-chloro-2-(4-methylpiperazin-1-yl)-N-(2-thiophen-2-ylethyl)pyrido[3,4-d]pyrimidin-4-amine is CN1CCN(c2nc(NCCc3cccs3)c3cc(Cl)ncc3n2)CC1.
What is the InChIKey of 6-chloro-2-(4-methylpiperazin-1-yl)-N-(2-thiophen-2-ylethyl)pyrido[3,4-d]pyrimidin-4-amine?
The InChIKey is OETZJRAAVMEDFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN6S/c1-24-6-8-25(9-7-24)18-22-15-12-21-16(19)11-14(15)17(23-18)20-5-4-13-3-2-10-26-13/h2-3,10-12H,4-9H2,1H3,(H,20,22,23).
What are the key properties of 6-chloro-2-(4-methylpiperazin-1-yl)-N-(2-thiophen-2-ylethyl)pyrido[3,4-d]pyrimidin-4-amine?
6-chloro-2-(4-methylpiperazin-1-yl)-N-(2-thiophen-2-ylethyl)pyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 388.93 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(4-methylpiperazin-1-yl)-N-(2-thiophen-2-ylethyl)pyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 146350686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).