6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-5-fluorophenyl]pyrido[2,3-d]pyrimidin-2-amine;ethane

C21H20ClFN6OS — CID 163369107

IUPAC6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-5-fluorophenyl]pyrido[2,3-d]pyrimidin-2-amine;ethane
SMILESCC.COc1ncc(Cl)cc1SNc1cc(F)cc(-c2cnc3nc(N)ncc3c2)c1
InChIInChI=1S/C19H14ClFN6OS.C2H6/c1-28-18-16(5-13(20)9-24-18)29-27-15-4-10(3-14(21)6-15)11-2-12-8-25-19(22)26-17(12)23-7-11;1-2/h2-9,27H,1H3,(H2,22,23,25,26);1-2H3
InChIKeyCCPGGHXHFWNJDM-UHFFFAOYSA-N
MW458.95 g/mol
LogP5.62
Rot. Bonds5

About 6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-5-fluorophenyl]pyrido[2,3-d]pyrimidin-2-amine;ethane

6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-5-fluorophenyl]pyrido[2,3-d]pyrimidin-2-amine;ethane (PubChem CID 163369107) has the molecular formula C21H20ClFN6OS and a molecular weight of 458.95 g/mol. Its IUPAC name is 6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-5-fluorophenyl]pyrido[2,3-d]pyrimidin-2-amine;ethane.

Molecular Properties

Compound Name6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-5-fluorophenyl]pyrido[2,3-d]pyrimidin-2-amine;ethane
PubChem CID163369107
Molecular FormulaC21H20ClFN6OS
Molecular Weight458.95 g/mol
Exact Mass458.11
IUPAC Name6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-5-fluorophenyl]pyrido[2,3-d]pyrimidin-2-amine;ethane
SMILESCC.COc1ncc(Cl)cc1SNc1cc(F)cc(-c2cnc3nc(N)ncc3c2)c1
InChIInChI=1S/C19H14ClFN6OS.C2H6/c1-28-18-16(5-13(20)9-24-18)29-27-15-4-10(3-14(21)6-15)11-2-12-8-25-19(22)26-17(12)23-7-11;1-2/h2-9,27H,1H3,(H2,22,23,25,26);1-2H3
InChIKeyCCPGGHXHFWNJDM-UHFFFAOYSA-N
XLogP5.62
TPSA98.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.95
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-5-fluorophenyl]pyrido[2,3-d]pyrimidin-2-amine;ethane?
The IUPAC name of 6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-5-fluorophenyl]pyrido[2,3-d]pyrimidin-2-amine;ethane (CID 163369107) is 6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-5-fluorophenyl]pyrido[2,3-d]pyrimidin-2-amine;ethane.
What is the SMILES notation for 6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-5-fluorophenyl]pyrido[2,3-d]pyrimidin-2-amine;ethane?
The canonical SMILES for 6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-5-fluorophenyl]pyrido[2,3-d]pyrimidin-2-amine;ethane is CC.COc1ncc(Cl)cc1SNc1cc(F)cc(-c2cnc3nc(N)ncc3c2)c1.
What is the InChIKey of 6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-5-fluorophenyl]pyrido[2,3-d]pyrimidin-2-amine;ethane?
The InChIKey is CCPGGHXHFWNJDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClFN6OS.C2H6/c1-28-18-16(5-13(20)9-24-18)29-27-15-4-10(3-14(21)6-15)11-2-12-8-25-19(22)26-17(12)23-7-11;1-2/h2-9,27H,1H3,(H2,22,23,25,26);1-2H3.
What are the key properties of 6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-5-fluorophenyl]pyrido[2,3-d]pyrimidin-2-amine;ethane?
6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-5-fluorophenyl]pyrido[2,3-d]pyrimidin-2-amine;ethane has a molecular weight of 458.95 g/mol, XLogP of 5.62, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-5-fluorophenyl]pyrido[2,3-d]pyrimidin-2-amine;ethane is sourced from PubChem (CID 163369107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).