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

C25H29N7O2S — CID 121414471

IUPAC[(7S)-4-[[6-(dimethylamino)pyrazolo[1,5-a]pyridin-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3S)-3-methylmorpholin-4-yl]methanone
SMILESC[C@H]1COCCN1C(=O)[C@H]1CCc2c(sc3ncnc(Nc4cc5ccnn5cc4N(C)C)c23)C1
InChIInChI=1S/C25H29N7O2S/c1-15-13-34-9-8-31(15)25(33)16-4-5-18-21(10-16)35-24-22(18)23(26-14-27-24)29-19-11-17-6-7-28-32(17)12-20(19)30(2)3/h6-7,11-12,14-16H,4-5,8-10,13H2,1-3H3,(H,26,27,29)/t15-,16-/m0/s1
InChIKeyVBUXNDVQZSKKCY-HOTGVXAUSA-N
MW491.62 g/mol
LogP3.50
Rot. Bonds4

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

[(7S)-4-[[6-(dimethylamino)pyrazolo[1,5-a]pyridin-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3S)-3-methylmorpholin-4-yl]methanone (PubChem CID 121414471) has the molecular formula C25H29N7O2S and a molecular weight of 491.62 g/mol. Its IUPAC name is [(7S)-4-[[6-(dimethylamino)pyrazolo[1,5-a]pyridin-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3S)-3-methylmorpholin-4-yl]methanone.

Molecular Properties

Compound Name[(7S)-4-[[6-(dimethylamino)pyrazolo[1,5-a]pyridin-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3S)-3-methylmorpholin-4-yl]methanone
PubChem CID121414471
Molecular FormulaC25H29N7O2S
Molecular Weight491.62 g/mol
Exact Mass491.21
IUPAC Name[(7S)-4-[[6-(dimethylamino)pyrazolo[1,5-a]pyridin-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3S)-3-methylmorpholin-4-yl]methanone
SMILESC[C@H]1COCCN1C(=O)[C@H]1CCc2c(sc3ncnc(Nc4cc5ccnn5cc4N(C)C)c23)C1
InChIInChI=1S/C25H29N7O2S/c1-15-13-34-9-8-31(15)25(33)16-4-5-18-21(10-16)35-24-22(18)23(26-14-27-24)29-19-11-17-6-7-28-32(17)12-20(19)30(2)3/h6-7,11-12,14-16H,4-5,8-10,13H2,1-3H3,(H,26,27,29)/t15-,16-/m0/s1
InChIKeyVBUXNDVQZSKKCY-HOTGVXAUSA-N
XLogP3.50
TPSA87.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.62
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of [(7S)-4-[[6-(dimethylamino)pyrazolo[1,5-a]pyridin-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3S)-3-methylmorpholin-4-yl]methanone?
The IUPAC name of [(7S)-4-[[6-(dimethylamino)pyrazolo[1,5-a]pyridin-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3S)-3-methylmorpholin-4-yl]methanone (CID 121414471) is [(7S)-4-[[6-(dimethylamino)pyrazolo[1,5-a]pyridin-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3S)-3-methylmorpholin-4-yl]methanone.
What is the SMILES notation for [(7S)-4-[[6-(dimethylamino)pyrazolo[1,5-a]pyridin-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3S)-3-methylmorpholin-4-yl]methanone?
The canonical SMILES for [(7S)-4-[[6-(dimethylamino)pyrazolo[1,5-a]pyridin-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3S)-3-methylmorpholin-4-yl]methanone is C[C@H]1COCCN1C(=O)[C@H]1CCc2c(sc3ncnc(Nc4cc5ccnn5cc4N(C)C)c23)C1.
What is the InChIKey of [(7S)-4-[[6-(dimethylamino)pyrazolo[1,5-a]pyridin-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3S)-3-methylmorpholin-4-yl]methanone?
The InChIKey is VBUXNDVQZSKKCY-HOTGVXAUSA-N. The full InChI is InChI=1S/C25H29N7O2S/c1-15-13-34-9-8-31(15)25(33)16-4-5-18-21(10-16)35-24-22(18)23(26-14-27-24)29-19-11-17-6-7-28-32(17)12-20(19)30(2)3/h6-7,11-12,14-16H,4-5,8-10,13H2,1-3H3,(H,26,27,29)/t15-,16-/m0/s1.
What are the key properties of [(7S)-4-[[6-(dimethylamino)pyrazolo[1,5-a]pyridin-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3S)-3-methylmorpholin-4-yl]methanone?
[(7S)-4-[[6-(dimethylamino)pyrazolo[1,5-a]pyridin-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3S)-3-methylmorpholin-4-yl]methanone has a molecular weight of 491.62 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S)-4-[[6-(dimethylamino)pyrazolo[1,5-a]pyridin-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3S)-3-methylmorpholin-4-yl]methanone is sourced from PubChem (CID 121414471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).