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

C22H19ClN4O3S — CID 155307147

IUPAC5'-[(3-chlorophenyl)methyl]-2'-[2-(oxetan-3-ylamino)pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one
SMILESO=C1c2cc(-c3ccnc(NC4COC4)n3)sc2C2(COC2)N1Cc1cccc(Cl)c1
InChIInChI=1S/C22H19ClN4O3S/c23-14-3-1-2-13(6-14)8-27-20(28)16-7-18(31-19(16)22(27)11-30-12-22)17-4-5-24-21(26-17)25-15-9-29-10-15/h1-7,15H,8-12H2,(H,24,25,26)
InChIKeyOOLRLNBDPYYQRE-UHFFFAOYSA-N
MW454.94 g/mol
LogP3.55
Rot. Bonds5

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

5'-[(3-chlorophenyl)methyl]-2'-[2-(oxetan-3-ylamino)pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one (PubChem CID 155307147) has the molecular formula C22H19ClN4O3S and a molecular weight of 454.94 g/mol. Its IUPAC name is 5'-[(3-chlorophenyl)methyl]-2'-[2-(oxetan-3-ylamino)pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one.

Molecular Properties

Compound Name5'-[(3-chlorophenyl)methyl]-2'-[2-(oxetan-3-ylamino)pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one
PubChem CID155307147
Molecular FormulaC22H19ClN4O3S
Molecular Weight454.94 g/mol
Exact Mass454.09
IUPAC Name5'-[(3-chlorophenyl)methyl]-2'-[2-(oxetan-3-ylamino)pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one
SMILESO=C1c2cc(-c3ccnc(NC4COC4)n3)sc2C2(COC2)N1Cc1cccc(Cl)c1
InChIInChI=1S/C22H19ClN4O3S/c23-14-3-1-2-13(6-14)8-27-20(28)16-7-18(31-19(16)22(27)11-30-12-22)17-4-5-24-21(26-17)25-15-9-29-10-15/h1-7,15H,8-12H2,(H,24,25,26)
InChIKeyOOLRLNBDPYYQRE-UHFFFAOYSA-N
XLogP3.55
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.94
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5'-[1-(3-chlorophenyl)-2-hydroxyethyl]-2'-[2-(oxetan-3-ylamino)pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one
CID 155307398
3'-chloro-5'-[1-(3-chlorophenyl)-2-hydroxyethyl]-2'-[2-(oxetan-3-ylamino)pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one
CID 155307350
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
6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5-[2-(7-oxa-4-azaspiro[2.5]octan-4-yl)ethyl]thieno[2,3-c]pyrrol-4-one
CID 121408869
5-(2-hydroxyethyl)-6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]thieno[2,3-c]pyrrol-4-one
CID 121408831
2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-7-[2-(oxan-4-ylamino)pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
CID 91864560
4-(5-phenylmethoxythiophen-2-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidin-2-amine
CID 11464366
3-[1-(aminomethyl)-4-[2-(oxolan-3-ylamino)pyrimidin-4-yl]pyrazol-3-yl]-5-chlorophenol
CID 71166907
4-[3-(3-chlorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine
CID 118216781
6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5-(2-morpholin-4-ylethyl)thieno[2,3-c]pyrrol-4-one;(3E)-3-hydroxysulfanylpenta-1,3-diene
CID 155722524
1-[(3-chloro-4-fluorophenyl)methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[(4-chloro-3-fluorophenyl)methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 158548426
N-[1-[(3-chlorophenyl)methyl]piperidin-3-yl]-2-morpholin-4-ylpyrimidin-4-amine
CID 172902467

Frequently Asked Questions

What is the IUPAC name of 5'-[(3-chlorophenyl)methyl]-2'-[2-(oxetan-3-ylamino)pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one?
The IUPAC name of 5'-[(3-chlorophenyl)methyl]-2'-[2-(oxetan-3-ylamino)pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one (CID 155307147) is 5'-[(3-chlorophenyl)methyl]-2'-[2-(oxetan-3-ylamino)pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one.
What is the SMILES notation for 5'-[(3-chlorophenyl)methyl]-2'-[2-(oxetan-3-ylamino)pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one?
The canonical SMILES for 5'-[(3-chlorophenyl)methyl]-2'-[2-(oxetan-3-ylamino)pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one is O=C1c2cc(-c3ccnc(NC4COC4)n3)sc2C2(COC2)N1Cc1cccc(Cl)c1.
What is the InChIKey of 5'-[(3-chlorophenyl)methyl]-2'-[2-(oxetan-3-ylamino)pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one?
The InChIKey is OOLRLNBDPYYQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O3S/c23-14-3-1-2-13(6-14)8-27-20(28)16-7-18(31-19(16)22(27)11-30-12-22)17-4-5-24-21(26-17)25-15-9-29-10-15/h1-7,15H,8-12H2,(H,24,25,26).
What are the key properties of 5'-[(3-chlorophenyl)methyl]-2'-[2-(oxetan-3-ylamino)pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one?
5'-[(3-chlorophenyl)methyl]-2'-[2-(oxetan-3-ylamino)pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one has a molecular weight of 454.94 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-[(3-chlorophenyl)methyl]-2'-[2-(oxetan-3-ylamino)pyrimidin-4-yl]spiro[oxetane-3,6'-thieno[2,3-c]pyrrole]-4'-one is sourced from PubChem (CID 155307147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).