[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-[(7S)-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone

C27H34N8O2S — CID 121414423

IUPAC[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-[(7S)-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
SMILESCOc1cn2nccc2cc1Nc1ncnc2sc3c(c12)CC[C@H](C(=O)N1CCN(CCN(C)C)CC1)C3
InChIInChI=1S/C27H34N8O2S/c1-32(2)8-9-33-10-12-34(13-11-33)27(36)18-4-5-20-23(14-18)38-26-24(20)25(28-17-29-26)31-21-15-19-6-7-30-35(19)16-22(21)37-3/h6-7,15-18H,4-5,8-14H2,1-3H3,(H,28,29,31)/t18-/m0/s1
InChIKeyDVDFFAFFXSOSJJ-SFHVURJKSA-N
MW534.69 g/mol
LogP2.90
Rot. Bonds7

About [4-[2-(dimethylamino)ethyl]piperazin-1-yl]-[(7S)-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone

[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-[(7S)-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone (PubChem CID 121414423) has the molecular formula C27H34N8O2S and a molecular weight of 534.69 g/mol. Its IUPAC name is [4-[2-(dimethylamino)ethyl]piperazin-1-yl]-[(7S)-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone.

Molecular Properties

Compound Name[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-[(7S)-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
PubChem CID121414423
Molecular FormulaC27H34N8O2S
Molecular Weight534.69 g/mol
Exact Mass534.25
IUPAC Name[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-[(7S)-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
SMILESCOc1cn2nccc2cc1Nc1ncnc2sc3c(c12)CC[C@H](C(=O)N1CCN(CCN(C)C)CC1)C3
InChIInChI=1S/C27H34N8O2S/c1-32(2)8-9-33-10-12-34(13-11-33)27(36)18-4-5-20-23(14-18)38-26-24(20)25(28-17-29-26)31-21-15-19-6-7-30-35(19)16-22(21)37-3/h6-7,15-18H,4-5,8-14H2,1-3H3,(H,28,29,31)/t18-/m0/s1
InChIKeyDVDFFAFFXSOSJJ-SFHVURJKSA-N
XLogP2.90
TPSA91.13 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.69
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [4-[2-(dimethylamino)ethyl]piperazin-1-yl]-[(7S)-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[2-(dimethylamino)ethyl]piperazin-1-yl]-[(7S)-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone?
The IUPAC name of [4-[2-(dimethylamino)ethyl]piperazin-1-yl]-[(7S)-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone (CID 121414423) is [4-[2-(dimethylamino)ethyl]piperazin-1-yl]-[(7S)-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone.
What is the SMILES notation for [4-[2-(dimethylamino)ethyl]piperazin-1-yl]-[(7S)-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone?
The canonical SMILES for [4-[2-(dimethylamino)ethyl]piperazin-1-yl]-[(7S)-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone is COc1cn2nccc2cc1Nc1ncnc2sc3c(c12)CC[C@H](C(=O)N1CCN(CCN(C)C)CC1)C3.
What is the InChIKey of [4-[2-(dimethylamino)ethyl]piperazin-1-yl]-[(7S)-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone?
The InChIKey is DVDFFAFFXSOSJJ-SFHVURJKSA-N. The full InChI is InChI=1S/C27H34N8O2S/c1-32(2)8-9-33-10-12-34(13-11-33)27(36)18-4-5-20-23(14-18)38-26-24(20)25(28-17-29-26)31-21-15-19-6-7-30-35(19)16-22(21)37-3/h6-7,15-18H,4-5,8-14H2,1-3H3,(H,28,29,31)/t18-/m0/s1.
What are the key properties of [4-[2-(dimethylamino)ethyl]piperazin-1-yl]-[(7S)-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone?
[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-[(7S)-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone has a molecular weight of 534.69 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(dimethylamino)ethyl]piperazin-1-yl]-[(7S)-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone is sourced from PubChem (CID 121414423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).