3-[7-chloro-3-(methylamino)-2,3-dihydro-1H-inden-5-yl]-6-[[1-[3-cyclopropyl-3-(4-fluorophenyl)propanoyl]-4-hydroxypiperidin-4-yl]methyl]-[1,2]thiazolo[4,3-d]pyrimidin-7-one

C33H35ClFN5O3S — CID 156775160

IUPAC3-[7-chloro-3-(methylamino)-2,3-dihydro-1H-inden-5-yl]-6-[[1-[3-cyclopropyl-3-(4-fluorophenyl)propanoyl]-4-hydroxypiperidin-4-yl]methyl]-[1,2]thiazolo[4,3-d]pyrimidin-7-one
SMILESCNC1CCc2c(Cl)cc(-c3snc4c(=O)n(CC5(O)CCN(C(=O)CC(c6ccc(F)cc6)C6CC6)CC5)cnc34)cc21
InChIInChI=1S/C33H35ClFN5O3S/c1-36-27-9-8-23-25(27)14-21(15-26(23)34)31-29-30(38-44-31)32(42)40(18-37-29)17-33(43)10-12-39(13-11-33)28(41)16-24(19-2-3-19)20-4-6-22(35)7-5-20/h4-7,14-15,18-19,24,27,36,43H,2-3,8-13,16-17H2,1H3
InChIKeyZRGGKRKWQFYYNX-UHFFFAOYSA-N
MW636.19 g/mol
LogP5.46
Rot. Bonds8

About 3-[7-chloro-3-(methylamino)-2,3-dihydro-1H-inden-5-yl]-6-[[1-[3-cyclopropyl-3-(4-fluorophenyl)propanoyl]-4-hydroxypiperidin-4-yl]methyl]-[1,2]thiazolo[4,3-d]pyrimidin-7-one

3-[7-chloro-3-(methylamino)-2,3-dihydro-1H-inden-5-yl]-6-[[1-[3-cyclopropyl-3-(4-fluorophenyl)propanoyl]-4-hydroxypiperidin-4-yl]methyl]-[1,2]thiazolo[4,3-d]pyrimidin-7-one (PubChem CID 156775160) has the molecular formula C33H35ClFN5O3S and a molecular weight of 636.19 g/mol. Its IUPAC name is 3-[7-chloro-3-(methylamino)-2,3-dihydro-1H-inden-5-yl]-6-[[1-[3-cyclopropyl-3-(4-fluorophenyl)propanoyl]-4-hydroxypiperidin-4-yl]methyl]-[1,2]thiazolo[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-[7-chloro-3-(methylamino)-2,3-dihydro-1H-inden-5-yl]-6-[[1-[3-cyclopropyl-3-(4-fluorophenyl)propanoyl]-4-hydroxypiperidin-4-yl]methyl]-[1,2]thiazolo[4,3-d]pyrimidin-7-one
PubChem CID156775160
Molecular FormulaC33H35ClFN5O3S
Molecular Weight636.19 g/mol
Exact Mass635.21
IUPAC Name3-[7-chloro-3-(methylamino)-2,3-dihydro-1H-inden-5-yl]-6-[[1-[3-cyclopropyl-3-(4-fluorophenyl)propanoyl]-4-hydroxypiperidin-4-yl]methyl]-[1,2]thiazolo[4,3-d]pyrimidin-7-one
SMILESCNC1CCc2c(Cl)cc(-c3snc4c(=O)n(CC5(O)CCN(C(=O)CC(c6ccc(F)cc6)C6CC6)CC5)cnc34)cc21
InChIInChI=1S/C33H35ClFN5O3S/c1-36-27-9-8-23-25(27)14-21(15-26(23)34)31-29-30(38-44-31)32(42)40(18-37-29)17-33(43)10-12-39(13-11-33)28(41)16-24(19-2-3-19)20-4-6-22(35)7-5-20/h4-7,14-15,18-19,24,27,36,43H,2-3,8-13,16-17H2,1H3
InChIKeyZRGGKRKWQFYYNX-UHFFFAOYSA-N
XLogP5.46
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.19
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[7-chloro-3-(methylamino)-2,3-dihydro-1H-inden-5-yl]-6-[[1-[3-cyclopropyl-3-(4-fluorophenyl)propanoyl]-4-hydroxypiperidin-4-yl]methyl]-[1,2]thiazolo[4,3-d]pyrimidin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[7-chloro-3-(methylamino)-2,3-dihydro-1H-inden-5-yl]-6-[[1-[3-cyclopropyl-3-(4-fluorophenyl)propanoyl]-4-hydroxypiperidin-4-yl]methyl]-[1,2]thiazolo[4,3-d]pyrimidin-7-one?
The IUPAC name of 3-[7-chloro-3-(methylamino)-2,3-dihydro-1H-inden-5-yl]-6-[[1-[3-cyclopropyl-3-(4-fluorophenyl)propanoyl]-4-hydroxypiperidin-4-yl]methyl]-[1,2]thiazolo[4,3-d]pyrimidin-7-one (CID 156775160) is 3-[7-chloro-3-(methylamino)-2,3-dihydro-1H-inden-5-yl]-6-[[1-[3-cyclopropyl-3-(4-fluorophenyl)propanoyl]-4-hydroxypiperidin-4-yl]methyl]-[1,2]thiazolo[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 3-[7-chloro-3-(methylamino)-2,3-dihydro-1H-inden-5-yl]-6-[[1-[3-cyclopropyl-3-(4-fluorophenyl)propanoyl]-4-hydroxypiperidin-4-yl]methyl]-[1,2]thiazolo[4,3-d]pyrimidin-7-one?
The canonical SMILES for 3-[7-chloro-3-(methylamino)-2,3-dihydro-1H-inden-5-yl]-6-[[1-[3-cyclopropyl-3-(4-fluorophenyl)propanoyl]-4-hydroxypiperidin-4-yl]methyl]-[1,2]thiazolo[4,3-d]pyrimidin-7-one is CNC1CCc2c(Cl)cc(-c3snc4c(=O)n(CC5(O)CCN(C(=O)CC(c6ccc(F)cc6)C6CC6)CC5)cnc34)cc21.
What is the InChIKey of 3-[7-chloro-3-(methylamino)-2,3-dihydro-1H-inden-5-yl]-6-[[1-[3-cyclopropyl-3-(4-fluorophenyl)propanoyl]-4-hydroxypiperidin-4-yl]methyl]-[1,2]thiazolo[4,3-d]pyrimidin-7-one?
The InChIKey is ZRGGKRKWQFYYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35ClFN5O3S/c1-36-27-9-8-23-25(27)14-21(15-26(23)34)31-29-30(38-44-31)32(42)40(18-37-29)17-33(43)10-12-39(13-11-33)28(41)16-24(19-2-3-19)20-4-6-22(35)7-5-20/h4-7,14-15,18-19,24,27,36,43H,2-3,8-13,16-17H2,1H3.
What are the key properties of 3-[7-chloro-3-(methylamino)-2,3-dihydro-1H-inden-5-yl]-6-[[1-[3-cyclopropyl-3-(4-fluorophenyl)propanoyl]-4-hydroxypiperidin-4-yl]methyl]-[1,2]thiazolo[4,3-d]pyrimidin-7-one?
3-[7-chloro-3-(methylamino)-2,3-dihydro-1H-inden-5-yl]-6-[[1-[3-cyclopropyl-3-(4-fluorophenyl)propanoyl]-4-hydroxypiperidin-4-yl]methyl]-[1,2]thiazolo[4,3-d]pyrimidin-7-one has a molecular weight of 636.19 g/mol, XLogP of 5.46, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-chloro-3-(methylamino)-2,3-dihydro-1H-inden-5-yl]-6-[[1-[3-cyclopropyl-3-(4-fluorophenyl)propanoyl]-4-hydroxypiperidin-4-yl]methyl]-[1,2]thiazolo[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 156775160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).