(7R)-3-[(2-fluorophenyl)methyl]-7-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C27H28FN5OS — CID 29258806

IUPAC(7R)-3-[(2-fluorophenyl)methyl]-7-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1c2c3c(sc2ncn1Cc1ccccc1F)C[C@H](N1CCN(Cc2cccnc2)CC1)CC3
InChIInChI=1S/C27H28FN5OS/c28-23-6-2-1-5-20(23)17-33-18-30-26-25(27(33)34)22-8-7-21(14-24(22)35-26)32-12-10-31(11-13-32)16-19-4-3-9-29-15-19/h1-6,9,15,18,21H,7-8,10-14,16-17H2/t21-/m1/s1
InChIKeyZRKOKSIJUKVKOH-OAQYLSRUSA-N
MW489.62 g/mol
LogP3.72
Rot. Bonds5

About (7R)-3-[(2-fluorophenyl)methyl]-7-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

(7R)-3-[(2-fluorophenyl)methyl]-7-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 29258806) has the molecular formula C27H28FN5OS and a molecular weight of 489.62 g/mol. Its IUPAC name is (7R)-3-[(2-fluorophenyl)methyl]-7-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name(7R)-3-[(2-fluorophenyl)methyl]-7-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID29258806
Molecular FormulaC27H28FN5OS
Molecular Weight489.62 g/mol
Exact Mass489.20
IUPAC Name(7R)-3-[(2-fluorophenyl)methyl]-7-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1c2c3c(sc2ncn1Cc1ccccc1F)C[C@H](N1CCN(Cc2cccnc2)CC1)CC3
InChIInChI=1S/C27H28FN5OS/c28-23-6-2-1-5-20(23)17-33-18-30-26-25(27(33)34)22-8-7-21(14-24(22)35-26)32-12-10-31(11-13-32)16-19-4-3-9-29-15-19/h1-6,9,15,18,21H,7-8,10-14,16-17H2/t21-/m1/s1
InChIKeyZRKOKSIJUKVKOH-OAQYLSRUSA-N
XLogP3.72
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (7R)-3-[(2-fluorophenyl)methyl]-7-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

ethyl 4-[3-[(2-fluorophenyl)methyl]-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]piperazine-1-carboxylate
CID 45224956
7-(4-methylpiperazin-1-yl)-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 56857820
(7R)-7-(4-ethylpiperazin-1-yl)-3-(3-phenylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 92770281
(7S)-7-[(2-fluorophenyl)methylamino]-3-(2-morpholin-4-ylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 26340338
7-[(2,3-difluorophenyl)methylamino]-3-(pyridin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 45204110
(7R)-3-[2-(3-methoxyphenyl)ethyl]-7-(4-propylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 29258313
7-(4-ethylpiperazin-1-yl)-3-[2-(3-methoxyphenyl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 56859474
(7S)-7-morpholin-4-yl-3-(3-phenylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 26351551
3-[(4-methoxyphenyl)methyl]-7-thiomorpholin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 126467436
(7S)-3-(cyclohexylmethyl)-7-(4-propylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 29087050
7-[(1-benzylpiperidin-4-yl)amino]-3-(2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 56860389
7-(4-cyclopentylpiperazin-1-yl)-3-(2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 118755560

Frequently Asked Questions

What is the IUPAC name of (7R)-3-[(2-fluorophenyl)methyl]-7-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of (7R)-3-[(2-fluorophenyl)methyl]-7-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 29258806) is (7R)-3-[(2-fluorophenyl)methyl]-7-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for (7R)-3-[(2-fluorophenyl)methyl]-7-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for (7R)-3-[(2-fluorophenyl)methyl]-7-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is O=c1c2c3c(sc2ncn1Cc1ccccc1F)C[C@H](N1CCN(Cc2cccnc2)CC1)CC3.
What is the InChIKey of (7R)-3-[(2-fluorophenyl)methyl]-7-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is ZRKOKSIJUKVKOH-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H28FN5OS/c28-23-6-2-1-5-20(23)17-33-18-30-26-25(27(33)34)22-8-7-21(14-24(22)35-26)32-12-10-31(11-13-32)16-19-4-3-9-29-15-19/h1-6,9,15,18,21H,7-8,10-14,16-17H2/t21-/m1/s1.
What are the key properties of (7R)-3-[(2-fluorophenyl)methyl]-7-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
(7R)-3-[(2-fluorophenyl)methyl]-7-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 489.62 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-3-[(2-fluorophenyl)methyl]-7-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 29258806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).