5'-[(3-chlorophenyl)methyl]-3'-fluoro-2'-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one

C23H18ClFN6O2S — CID 155307030

IUPAC5'-[(3-chlorophenyl)methyl]-3'-fluoro-2'-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one
SMILESCn1nccc1Nc1nccc(-c2sc3c(c2F)C(=O)N(Cc2cccc(Cl)c2)C32COC2)n1
InChIInChI=1S/C23H18ClFN6O2S/c1-30-16(6-8-27-30)29-22-26-7-5-15(28-22)19-18(25)17-20(34-19)23(11-33-12-23)31(21(17)32)10-13-3-2-4-14(24)9-13/h2-9H,10-12H2,1H3,(H,26,28,29)
InChIKeyUDYYVTLHVLWXBG-UHFFFAOYSA-N
MW496.96 g/mol
LogP4.36
Rot. Bonds5

About 5'-[(3-chlorophenyl)methyl]-3'-fluoro-2'-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one

5'-[(3-chlorophenyl)methyl]-3'-fluoro-2'-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one (PubChem CID 155307030) has the molecular formula C23H18ClFN6O2S and a molecular weight of 496.96 g/mol. Its IUPAC name is 5'-[(3-chlorophenyl)methyl]-3'-fluoro-2'-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one.

Molecular Properties

Compound Name5'-[(3-chlorophenyl)methyl]-3'-fluoro-2'-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one
PubChem CID155307030
Molecular FormulaC23H18ClFN6O2S
Molecular Weight496.96 g/mol
Exact Mass496.09
IUPAC Name5'-[(3-chlorophenyl)methyl]-3'-fluoro-2'-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one
SMILESCn1nccc1Nc1nccc(-c2sc3c(c2F)C(=O)N(Cc2cccc(Cl)c2)C32COC2)n1
InChIInChI=1S/C23H18ClFN6O2S/c1-30-16(6-8-27-30)29-22-26-7-5-15(28-22)19-18(25)17-20(34-19)23(11-33-12-23)31(21(17)32)10-13-3-2-4-14(24)9-13/h2-9H,10-12H2,1H3,(H,26,28,29)
InChIKeyUDYYVTLHVLWXBG-UHFFFAOYSA-N
XLogP4.36
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.96
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5'-[(3-chlorophenyl)methyl]-3'-fluoro-2'-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one?
The IUPAC name of 5'-[(3-chlorophenyl)methyl]-3'-fluoro-2'-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one (CID 155307030) is 5'-[(3-chlorophenyl)methyl]-3'-fluoro-2'-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one.
What is the SMILES notation for 5'-[(3-chlorophenyl)methyl]-3'-fluoro-2'-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one?
The canonical SMILES for 5'-[(3-chlorophenyl)methyl]-3'-fluoro-2'-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one is Cn1nccc1Nc1nccc(-c2sc3c(c2F)C(=O)N(Cc2cccc(Cl)c2)C32COC2)n1.
What is the InChIKey of 5'-[(3-chlorophenyl)methyl]-3'-fluoro-2'-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one?
The InChIKey is UDYYVTLHVLWXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClFN6O2S/c1-30-16(6-8-27-30)29-22-26-7-5-15(28-22)19-18(25)17-20(34-19)23(11-33-12-23)31(21(17)32)10-13-3-2-4-14(24)9-13/h2-9H,10-12H2,1H3,(H,26,28,29).
What are the key properties of 5'-[(3-chlorophenyl)methyl]-3'-fluoro-2'-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one?
5'-[(3-chlorophenyl)methyl]-3'-fluoro-2'-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one has a molecular weight of 496.96 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-[(3-chlorophenyl)methyl]-3'-fluoro-2'-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one is sourced from PubChem (CID 155307030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).