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

C16H16ClIN6O — CID 146350677

IUPAC6-chloro-N-(furan-2-ylmethyl)-2-(4-iodopiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-amine
SMILESClc1cc2c(NCc3ccco3)nc(N3CCN(I)CC3)nc2cn1
InChIInChI=1S/C16H16ClIN6O/c17-14-8-12-13(10-19-14)21-16(23-3-5-24(18)6-4-23)22-15(12)20-9-11-2-1-7-25-11/h1-2,7-8,10H,3-6,9H2,(H,20,21,22)
InChIKeyDWDMWNDJOLNSAF-UHFFFAOYSA-N
MW470.70 g/mol
LogP3.36
Rot. Bonds4

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

6-chloro-N-(furan-2-ylmethyl)-2-(4-iodopiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-amine (PubChem CID 146350677) has the molecular formula C16H16ClIN6O and a molecular weight of 470.70 g/mol. Its IUPAC name is 6-chloro-N-(furan-2-ylmethyl)-2-(4-iodopiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-(furan-2-ylmethyl)-2-(4-iodopiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-amine
PubChem CID146350677
Molecular FormulaC16H16ClIN6O
Molecular Weight470.70 g/mol
Exact Mass470.01
IUPAC Name6-chloro-N-(furan-2-ylmethyl)-2-(4-iodopiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-amine
SMILESClc1cc2c(NCc3ccco3)nc(N3CCN(I)CC3)nc2cn1
InChIInChI=1S/C16H16ClIN6O/c17-14-8-12-13(10-19-14)21-16(23-3-5-24(18)6-4-23)22-15(12)20-9-11-2-1-7-25-11/h1-2,7-8,10H,3-6,9H2,(H,20,21,22)
InChIKeyDWDMWNDJOLNSAF-UHFFFAOYSA-N
XLogP3.36
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.70
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(furan-2-ylmethyl)-2-(4-iodopiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-amine?
The IUPAC name of 6-chloro-N-(furan-2-ylmethyl)-2-(4-iodopiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-amine (CID 146350677) is 6-chloro-N-(furan-2-ylmethyl)-2-(4-iodopiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N-(furan-2-ylmethyl)-2-(4-iodopiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-(furan-2-ylmethyl)-2-(4-iodopiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-amine is Clc1cc2c(NCc3ccco3)nc(N3CCN(I)CC3)nc2cn1.
What is the InChIKey of 6-chloro-N-(furan-2-ylmethyl)-2-(4-iodopiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-amine?
The InChIKey is DWDMWNDJOLNSAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClIN6O/c17-14-8-12-13(10-19-14)21-16(23-3-5-24(18)6-4-23)22-15(12)20-9-11-2-1-7-25-11/h1-2,7-8,10H,3-6,9H2,(H,20,21,22).
What are the key properties of 6-chloro-N-(furan-2-ylmethyl)-2-(4-iodopiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-amine?
6-chloro-N-(furan-2-ylmethyl)-2-(4-iodopiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 470.70 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(furan-2-ylmethyl)-2-(4-iodopiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 146350677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).