[4-(dimethylamino)piperidin-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

C25H29N7OS — CID 121414611

IUPAC[4-(dimethylamino)piperidin-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)C1CCN(C(=O)[C@H]2CCc3c(sc4ncnc(Nc5ccn6nccc6c5)c34)C2)CC1
InChIInChI=1S/C25H29N7OS/c1-30(2)18-7-10-31(11-8-18)25(33)16-3-4-20-21(13-16)34-24-22(20)23(26-15-27-24)29-17-6-12-32-19(14-17)5-9-28-32/h5-6,9,12,14-16,18H,3-4,7-8,10-11,13H2,1-2H3,(H,26,27,29)/t16-/m0/s1
InChIKeyCATNXPDRAIRDCL-INIZCTEOSA-N
MW475.62 g/mol
LogP3.74
Rot. Bonds4

About [4-(dimethylamino)piperidin-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-(dimethylamino)piperidin-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 121414611) has the molecular formula C25H29N7OS and a molecular weight of 475.62 g/mol. Its IUPAC name is [4-(dimethylamino)piperidin-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-(dimethylamino)piperidin-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 CID121414611
Molecular FormulaC25H29N7OS
Molecular Weight475.62 g/mol
Exact Mass475.22
IUPAC Name[4-(dimethylamino)piperidin-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)C1CCN(C(=O)[C@H]2CCc3c(sc4ncnc(Nc5ccn6nccc6c5)c34)C2)CC1
InChIInChI=1S/C25H29N7OS/c1-30(2)18-7-10-31(11-8-18)25(33)16-3-4-20-21(13-16)34-24-22(20)23(26-15-27-24)29-17-6-12-32-19(14-17)5-9-28-32/h5-6,9,12,14-16,18H,3-4,7-8,10-11,13H2,1-2H3,(H,26,27,29)/t16-/m0/s1
InChIKeyCATNXPDRAIRDCL-INIZCTEOSA-N
XLogP3.74
TPSA78.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.62
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [4-(dimethylamino)piperidin-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(dimethylamino)piperidin-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-(dimethylamino)piperidin-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 121414611) is [4-(dimethylamino)piperidin-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-(dimethylamino)piperidin-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-(dimethylamino)piperidin-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)C1CCN(C(=O)[C@H]2CCc3c(sc4ncnc(Nc5ccn6nccc6c5)c34)C2)CC1.
What is the InChIKey of [4-(dimethylamino)piperidin-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 CATNXPDRAIRDCL-INIZCTEOSA-N. The full InChI is InChI=1S/C25H29N7OS/c1-30(2)18-7-10-31(11-8-18)25(33)16-3-4-20-21(13-16)34-24-22(20)23(26-15-27-24)29-17-6-12-32-19(14-17)5-9-28-32/h5-6,9,12,14-16,18H,3-4,7-8,10-11,13H2,1-2H3,(H,26,27,29)/t16-/m0/s1.
What are the key properties of [4-(dimethylamino)piperidin-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-(dimethylamino)piperidin-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 475.62 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(dimethylamino)piperidin-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 121414611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).