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

C26H32N8OS — CID 121414577

IUPAC[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
SMILESCN(C)CCN1CCN(C(=O)[C@H]2CCc3c(sc4ncnc(Nc5ccn6nccc6c5)c34)C2)CC1
InChIInChI=1S/C26H32N8OS/c1-31(2)9-10-32-11-13-33(14-12-32)26(35)18-3-4-21-22(15-18)36-25-23(21)24(27-17-28-25)30-19-6-8-34-20(16-19)5-7-29-34/h5-8,16-18H,3-4,9-15H2,1-2H3,(H,27,28,30)/t18-/m0/s1
InChIKeyLCBOCANJPSMLHD-SFHVURJKSA-N
MW504.66 g/mol
LogP2.89
Rot. Bonds6

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

[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone (PubChem CID 121414577) has the molecular formula C26H32N8OS and a molecular weight of 504.66 g/mol. Its IUPAC name is [4-[2-(dimethylamino)ethyl]piperazin-1-yl]-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-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-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
PubChem CID121414577
Molecular FormulaC26H32N8OS
Molecular Weight504.66 g/mol
Exact Mass504.24
IUPAC Name[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
SMILESCN(C)CCN1CCN(C(=O)[C@H]2CCc3c(sc4ncnc(Nc5ccn6nccc6c5)c34)C2)CC1
InChIInChI=1S/C26H32N8OS/c1-31(2)9-10-32-11-13-33(14-12-32)26(35)18-3-4-21-22(15-18)36-25-23(21)24(27-17-28-25)30-19-6-8-34-20(16-19)5-7-29-34/h5-8,16-18H,3-4,9-15H2,1-2H3,(H,27,28,30)/t18-/m0/s1
InChIKeyLCBOCANJPSMLHD-SFHVURJKSA-N
XLogP2.89
TPSA81.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.66
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(dimethylamino)ethyl]piperazin-1-yl]-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-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-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone (CID 121414577) is [4-[2-(dimethylamino)ethyl]piperazin-1-yl]-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-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-(pyrazolo[1,5-a]pyridin-5-ylamino)-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-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone is CN(C)CCN1CCN(C(=O)[C@H]2CCc3c(sc4ncnc(Nc5ccn6nccc6c5)c34)C2)CC1.
What is the InChIKey of [4-[2-(dimethylamino)ethyl]piperazin-1-yl]-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone?
The InChIKey is LCBOCANJPSMLHD-SFHVURJKSA-N. The full InChI is InChI=1S/C26H32N8OS/c1-31(2)9-10-32-11-13-33(14-12-32)26(35)18-3-4-21-22(15-18)36-25-23(21)24(27-17-28-25)30-19-6-8-34-20(16-19)5-7-29-34/h5-8,16-18H,3-4,9-15H2,1-2H3,(H,27,28,30)/t18-/m0/s1.
What are the key properties of [4-[2-(dimethylamino)ethyl]piperazin-1-yl]-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone?
[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone has a molecular weight of 504.66 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(dimethylamino)ethyl]piperazin-1-yl]-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone is sourced from PubChem (CID 121414577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).