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

C16H18ClN7S — CID 146350497

IUPAC6-chloro-2-(4-methylpiperazin-1-yl)-N-(1,3-thiazol-2-ylmethyl)pyrido[3,4-d]pyrimidin-4-amine
SMILESCN1CCN(c2nc(NCc3nccs3)c3cc(Cl)ncc3n2)CC1
InChIInChI=1S/C16H18ClN7S/c1-23-3-5-24(6-4-23)16-21-12-9-19-13(17)8-11(12)15(22-16)20-10-14-18-2-7-25-14/h2,7-9H,3-6,10H2,1H3,(H,20,21,22)
InChIKeySPOGRKATCZSTCI-UHFFFAOYSA-N
MW375.89 g/mol
LogP2.50
Rot. Bonds4

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

6-chloro-2-(4-methylpiperazin-1-yl)-N-(1,3-thiazol-2-ylmethyl)pyrido[3,4-d]pyrimidin-4-amine (PubChem CID 146350497) has the molecular formula C16H18ClN7S and a molecular weight of 375.89 g/mol. Its IUPAC name is 6-chloro-2-(4-methylpiperazin-1-yl)-N-(1,3-thiazol-2-ylmethyl)pyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-2-(4-methylpiperazin-1-yl)-N-(1,3-thiazol-2-ylmethyl)pyrido[3,4-d]pyrimidin-4-amine
PubChem CID146350497
Molecular FormulaC16H18ClN7S
Molecular Weight375.89 g/mol
Exact Mass375.10
IUPAC Name6-chloro-2-(4-methylpiperazin-1-yl)-N-(1,3-thiazol-2-ylmethyl)pyrido[3,4-d]pyrimidin-4-amine
SMILESCN1CCN(c2nc(NCc3nccs3)c3cc(Cl)ncc3n2)CC1
InChIInChI=1S/C16H18ClN7S/c1-23-3-5-24(6-4-23)16-21-12-9-19-13(17)8-11(12)15(22-16)20-10-14-18-2-7-25-14/h2,7-9H,3-6,10H2,1H3,(H,20,21,22)
InChIKeySPOGRKATCZSTCI-UHFFFAOYSA-N
XLogP2.50
TPSA70.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.89
LogP ≤ 52.50
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-(1,3-thiazol-2-ylmethyl)pyrido[3,4-d]pyrimidin-4-amine?
The IUPAC name of 6-chloro-2-(4-methylpiperazin-1-yl)-N-(1,3-thiazol-2-ylmethyl)pyrido[3,4-d]pyrimidin-4-amine (CID 146350497) is 6-chloro-2-(4-methylpiperazin-1-yl)-N-(1,3-thiazol-2-ylmethyl)pyrido[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 6-chloro-2-(4-methylpiperazin-1-yl)-N-(1,3-thiazol-2-ylmethyl)pyrido[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 6-chloro-2-(4-methylpiperazin-1-yl)-N-(1,3-thiazol-2-ylmethyl)pyrido[3,4-d]pyrimidin-4-amine is CN1CCN(c2nc(NCc3nccs3)c3cc(Cl)ncc3n2)CC1.
What is the InChIKey of 6-chloro-2-(4-methylpiperazin-1-yl)-N-(1,3-thiazol-2-ylmethyl)pyrido[3,4-d]pyrimidin-4-amine?
The InChIKey is SPOGRKATCZSTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN7S/c1-23-3-5-24(6-4-23)16-21-12-9-19-13(17)8-11(12)15(22-16)20-10-14-18-2-7-25-14/h2,7-9H,3-6,10H2,1H3,(H,20,21,22).
What are the key properties of 6-chloro-2-(4-methylpiperazin-1-yl)-N-(1,3-thiazol-2-ylmethyl)pyrido[3,4-d]pyrimidin-4-amine?
6-chloro-2-(4-methylpiperazin-1-yl)-N-(1,3-thiazol-2-ylmethyl)pyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 375.89 g/mol, XLogP of 2.50, 4 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-(1,3-thiazol-2-ylmethyl)pyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 146350497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).