2-amino-6-[6-[(2-chlorophenyl)sulfanylamino]-3-pyridinyl]-8-propan-2-ylpteridin-7-one

C20H18ClN7OS — CID 154981200

IUPAC2-amino-6-[6-[(2-chlorophenyl)sulfanylamino]-3-pyridinyl]-8-propan-2-ylpteridin-7-one
SMILESCC(C)n1c(=O)c(-c2ccc(NSc3ccccc3Cl)nc2)nc2cnc(N)nc21
InChIInChI=1S/C20H18ClN7OS/c1-11(2)28-18-14(10-24-20(22)26-18)25-17(19(28)29)12-7-8-16(23-9-12)27-30-15-6-4-3-5-13(15)21/h3-11H,1-2H3,(H,23,27)(H2,22,24,26)
InChIKeyJEQTXQQRTDSZMC-UHFFFAOYSA-N
MW439.93 g/mol
LogP4.18
Rot. Bonds5

About 2-amino-6-[6-[(2-chlorophenyl)sulfanylamino]-3-pyridinyl]-8-propan-2-ylpteridin-7-one

2-amino-6-[6-[(2-chlorophenyl)sulfanylamino]-3-pyridinyl]-8-propan-2-ylpteridin-7-one (PubChem CID 154981200) has the molecular formula C20H18ClN7OS and a molecular weight of 439.93 g/mol. Its IUPAC name is 2-amino-6-[6-[(2-chlorophenyl)sulfanylamino]-3-pyridinyl]-8-propan-2-ylpteridin-7-one.

Molecular Properties

Compound Name2-amino-6-[6-[(2-chlorophenyl)sulfanylamino]-3-pyridinyl]-8-propan-2-ylpteridin-7-one
PubChem CID154981200
Molecular FormulaC20H18ClN7OS
Molecular Weight439.93 g/mol
Exact Mass439.10
IUPAC Name2-amino-6-[6-[(2-chlorophenyl)sulfanylamino]-3-pyridinyl]-8-propan-2-ylpteridin-7-one
SMILESCC(C)n1c(=O)c(-c2ccc(NSc3ccccc3Cl)nc2)nc2cnc(N)nc21
InChIInChI=1S/C20H18ClN7OS/c1-11(2)28-18-14(10-24-20(22)26-18)25-17(19(28)29)12-7-8-16(23-9-12)27-30-15-6-4-3-5-13(15)21/h3-11H,1-2H3,(H,23,27)(H2,22,24,26)
InChIKeyJEQTXQQRTDSZMC-UHFFFAOYSA-N
XLogP4.18
TPSA111.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.93
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[6-[(2-chlorophenyl)sulfanylamino]-3-pyridinyl]-8-propan-2-ylpteridin-7-one?
The IUPAC name of 2-amino-6-[6-[(2-chlorophenyl)sulfanylamino]-3-pyridinyl]-8-propan-2-ylpteridin-7-one (CID 154981200) is 2-amino-6-[6-[(2-chlorophenyl)sulfanylamino]-3-pyridinyl]-8-propan-2-ylpteridin-7-one.
What is the SMILES notation for 2-amino-6-[6-[(2-chlorophenyl)sulfanylamino]-3-pyridinyl]-8-propan-2-ylpteridin-7-one?
The canonical SMILES for 2-amino-6-[6-[(2-chlorophenyl)sulfanylamino]-3-pyridinyl]-8-propan-2-ylpteridin-7-one is CC(C)n1c(=O)c(-c2ccc(NSc3ccccc3Cl)nc2)nc2cnc(N)nc21.
What is the InChIKey of 2-amino-6-[6-[(2-chlorophenyl)sulfanylamino]-3-pyridinyl]-8-propan-2-ylpteridin-7-one?
The InChIKey is JEQTXQQRTDSZMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN7OS/c1-11(2)28-18-14(10-24-20(22)26-18)25-17(19(28)29)12-7-8-16(23-9-12)27-30-15-6-4-3-5-13(15)21/h3-11H,1-2H3,(H,23,27)(H2,22,24,26).
What are the key properties of 2-amino-6-[6-[(2-chlorophenyl)sulfanylamino]-3-pyridinyl]-8-propan-2-ylpteridin-7-one?
2-amino-6-[6-[(2-chlorophenyl)sulfanylamino]-3-pyridinyl]-8-propan-2-ylpteridin-7-one has a molecular weight of 439.93 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[6-[(2-chlorophenyl)sulfanylamino]-3-pyridinyl]-8-propan-2-ylpteridin-7-one is sourced from PubChem (CID 154981200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).