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

C17H20ClN7S — CID 146350601

IUPAC6-chloro-2-(4-methylpiperazin-1-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]pyrido[3,4-d]pyrimidin-4-amine
SMILESCN1CCN(c2nc(NCCc3nccs3)c3cc(Cl)ncc3n2)CC1
InChIInChI=1S/C17H20ClN7S/c1-24-5-7-25(8-6-24)17-22-13-11-21-14(18)10-12(13)16(23-17)20-3-2-15-19-4-9-26-15/h4,9-11H,2-3,5-8H2,1H3,(H,20,22,23)
InChIKeyMIEDMLKBXRPZHG-UHFFFAOYSA-N
MW389.92 g/mol
LogP2.54
Rot. Bonds5

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

6-chloro-2-(4-methylpiperazin-1-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]pyrido[3,4-d]pyrimidin-4-amine (PubChem CID 146350601) has the molecular formula C17H20ClN7S and a molecular weight of 389.92 g/mol. Its IUPAC name is 6-chloro-2-(4-methylpiperazin-1-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]pyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-2-(4-methylpiperazin-1-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]pyrido[3,4-d]pyrimidin-4-amine
PubChem CID146350601
Molecular FormulaC17H20ClN7S
Molecular Weight389.92 g/mol
Exact Mass389.12
IUPAC Name6-chloro-2-(4-methylpiperazin-1-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]pyrido[3,4-d]pyrimidin-4-amine
SMILESCN1CCN(c2nc(NCCc3nccs3)c3cc(Cl)ncc3n2)CC1
InChIInChI=1S/C17H20ClN7S/c1-24-5-7-25(8-6-24)17-22-13-11-21-14(18)10-12(13)16(23-17)20-3-2-15-19-4-9-26-15/h4,9-11H,2-3,5-8H2,1H3,(H,20,22,23)
InChIKeyMIEDMLKBXRPZHG-UHFFFAOYSA-N
XLogP2.54
TPSA70.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.92
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(1,3-thiazol-2-yl)ethyl]pyrido[3,4-d]pyrimidin-4-amine?
The IUPAC name of 6-chloro-2-(4-methylpiperazin-1-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]pyrido[3,4-d]pyrimidin-4-amine (CID 146350601) is 6-chloro-2-(4-methylpiperazin-1-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]pyrido[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 6-chloro-2-(4-methylpiperazin-1-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]pyrido[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 6-chloro-2-(4-methylpiperazin-1-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]pyrido[3,4-d]pyrimidin-4-amine is CN1CCN(c2nc(NCCc3nccs3)c3cc(Cl)ncc3n2)CC1.
What is the InChIKey of 6-chloro-2-(4-methylpiperazin-1-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]pyrido[3,4-d]pyrimidin-4-amine?
The InChIKey is MIEDMLKBXRPZHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN7S/c1-24-5-7-25(8-6-24)17-22-13-11-21-14(18)10-12(13)16(23-17)20-3-2-15-19-4-9-26-15/h4,9-11H,2-3,5-8H2,1H3,(H,20,22,23).
What are the key properties of 6-chloro-2-(4-methylpiperazin-1-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]pyrido[3,4-d]pyrimidin-4-amine?
6-chloro-2-(4-methylpiperazin-1-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]pyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 389.92 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(4-methylpiperazin-1-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]pyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 146350601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).