1-(3-chloro-4-fluorophenyl)-3-[5-(4-morpholin-4-yl-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)-2-pyridinyl]urea

C23H22ClFN6O4S — CID 127028516

IUPAC1-(3-chloro-4-fluorophenyl)-3-[5-(4-morpholin-4-yl-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)-2-pyridinyl]urea
SMILESO=C(Nc1ccc(F)c(Cl)c1)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CS(=O)(=O)CC3)cn1
InChIInChI=1S/C23H22ClFN6O4S/c24-17-11-15(2-3-18(17)25)27-23(32)29-20-4-1-14(12-26-20)21-28-19-5-10-36(33,34)13-16(19)22(30-21)31-6-8-35-9-7-31/h1-4,11-12H,5-10,13H2,(H2,26,27,29,32)
InChIKeyYBEWQKBLGNNERG-UHFFFAOYSA-N
MW532.99 g/mol
LogP3.28
Rot. Bonds4

About 1-(3-chloro-4-fluorophenyl)-3-[5-(4-morpholin-4-yl-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)-2-pyridinyl]urea

1-(3-chloro-4-fluorophenyl)-3-[5-(4-morpholin-4-yl-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)-2-pyridinyl]urea (PubChem CID 127028516) has the molecular formula C23H22ClFN6O4S and a molecular weight of 532.99 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-[5-(4-morpholin-4-yl-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)-2-pyridinyl]urea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-[5-(4-morpholin-4-yl-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)-2-pyridinyl]urea
PubChem CID127028516
Molecular FormulaC23H22ClFN6O4S
Molecular Weight532.99 g/mol
Exact Mass532.11
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-[5-(4-morpholin-4-yl-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)-2-pyridinyl]urea
SMILESO=C(Nc1ccc(F)c(Cl)c1)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CS(=O)(=O)CC3)cn1
InChIInChI=1S/C23H22ClFN6O4S/c24-17-11-15(2-3-18(17)25)27-23(32)29-20-4-1-14(12-26-20)21-28-19-5-10-36(33,34)13-16(19)22(30-21)31-6-8-35-9-7-31/h1-4,11-12H,5-10,13H2,(H2,26,27,29,32)
InChIKeyYBEWQKBLGNNERG-UHFFFAOYSA-N
XLogP3.28
TPSA126.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.99
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-(3-chloro-4-fluorophenyl)-3-[5-(4-morpholin-4-yl-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)-2-pyridinyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[5-(4-morpholin-4-yl-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)-2-pyridinyl]urea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[5-(4-morpholin-4-yl-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)-2-pyridinyl]urea (CID 127028516) is 1-(3-chloro-4-fluorophenyl)-3-[5-(4-morpholin-4-yl-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)-2-pyridinyl]urea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-[5-(4-morpholin-4-yl-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)-2-pyridinyl]urea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-[5-(4-morpholin-4-yl-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)-2-pyridinyl]urea is O=C(Nc1ccc(F)c(Cl)c1)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CS(=O)(=O)CC3)cn1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-[5-(4-morpholin-4-yl-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)-2-pyridinyl]urea?
The InChIKey is YBEWQKBLGNNERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN6O4S/c24-17-11-15(2-3-18(17)25)27-23(32)29-20-4-1-14(12-26-20)21-28-19-5-10-36(33,34)13-16(19)22(30-21)31-6-8-35-9-7-31/h1-4,11-12H,5-10,13H2,(H2,26,27,29,32).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-[5-(4-morpholin-4-yl-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)-2-pyridinyl]urea?
1-(3-chloro-4-fluorophenyl)-3-[5-(4-morpholin-4-yl-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)-2-pyridinyl]urea has a molecular weight of 532.99 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-[5-(4-morpholin-4-yl-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)-2-pyridinyl]urea is sourced from PubChem (CID 127028516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).