5-bromo-2-methylsulfanyl-N-(4-piperazin-1-ylphenyl)pyrido[4,3-d]pyrimidin-4-amine

C18H19BrN6S — CID 90218081

IUPAC5-bromo-2-methylsulfanyl-N-(4-piperazin-1-ylphenyl)pyrido[4,3-d]pyrimidin-4-amine
SMILESCSc1nc(Nc2ccc(N3CCNCC3)cc2)c2c(Br)nccc2n1
InChIInChI=1S/C18H19BrN6S/c1-26-18-23-14-6-7-21-16(19)15(14)17(24-18)22-12-2-4-13(5-3-12)25-10-8-20-9-11-25/h2-7,20H,8-11H2,1H3,(H,22,23,24)
InChIKeyLJFUHFBDTVQHHO-UHFFFAOYSA-N
MW431.36 g/mol
LogP3.66
Rot. Bonds4

About 5-bromo-2-methylsulfanyl-N-(4-piperazin-1-ylphenyl)pyrido[4,3-d]pyrimidin-4-amine

5-bromo-2-methylsulfanyl-N-(4-piperazin-1-ylphenyl)pyrido[4,3-d]pyrimidin-4-amine (PubChem CID 90218081) has the molecular formula C18H19BrN6S and a molecular weight of 431.36 g/mol. Its IUPAC name is 5-bromo-2-methylsulfanyl-N-(4-piperazin-1-ylphenyl)pyrido[4,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name5-bromo-2-methylsulfanyl-N-(4-piperazin-1-ylphenyl)pyrido[4,3-d]pyrimidin-4-amine
PubChem CID90218081
Molecular FormulaC18H19BrN6S
Molecular Weight431.36 g/mol
Exact Mass430.06
IUPAC Name5-bromo-2-methylsulfanyl-N-(4-piperazin-1-ylphenyl)pyrido[4,3-d]pyrimidin-4-amine
SMILESCSc1nc(Nc2ccc(N3CCNCC3)cc2)c2c(Br)nccc2n1
InChIInChI=1S/C18H19BrN6S/c1-26-18-23-14-6-7-21-16(19)15(14)17(24-18)22-12-2-4-13(5-3-12)25-10-8-20-9-11-25/h2-7,20H,8-11H2,1H3,(H,22,23,24)
InChIKeyLJFUHFBDTVQHHO-UHFFFAOYSA-N
XLogP3.66
TPSA65.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.36
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methylsulfanyl-N-(4-piperazin-1-ylphenyl)pyrido[4,3-d]pyrimidin-4-amine?
The IUPAC name of 5-bromo-2-methylsulfanyl-N-(4-piperazin-1-ylphenyl)pyrido[4,3-d]pyrimidin-4-amine (CID 90218081) is 5-bromo-2-methylsulfanyl-N-(4-piperazin-1-ylphenyl)pyrido[4,3-d]pyrimidin-4-amine.
What is the SMILES notation for 5-bromo-2-methylsulfanyl-N-(4-piperazin-1-ylphenyl)pyrido[4,3-d]pyrimidin-4-amine?
The canonical SMILES for 5-bromo-2-methylsulfanyl-N-(4-piperazin-1-ylphenyl)pyrido[4,3-d]pyrimidin-4-amine is CSc1nc(Nc2ccc(N3CCNCC3)cc2)c2c(Br)nccc2n1.
What is the InChIKey of 5-bromo-2-methylsulfanyl-N-(4-piperazin-1-ylphenyl)pyrido[4,3-d]pyrimidin-4-amine?
The InChIKey is LJFUHFBDTVQHHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN6S/c1-26-18-23-14-6-7-21-16(19)15(14)17(24-18)22-12-2-4-13(5-3-12)25-10-8-20-9-11-25/h2-7,20H,8-11H2,1H3,(H,22,23,24).
What are the key properties of 5-bromo-2-methylsulfanyl-N-(4-piperazin-1-ylphenyl)pyrido[4,3-d]pyrimidin-4-amine?
5-bromo-2-methylsulfanyl-N-(4-piperazin-1-ylphenyl)pyrido[4,3-d]pyrimidin-4-amine has a molecular weight of 431.36 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methylsulfanyl-N-(4-piperazin-1-ylphenyl)pyrido[4,3-d]pyrimidin-4-amine is sourced from PubChem (CID 90218081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).