[(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]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone

C26H31N7O2S — CID 121414504

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]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone
SMILESC[C@@H]1CN(C(=O)[C@H]2CCc3c(sc4ncnc(Nc5cc6ccnn6cc5N(C)C)c34)C2)C[C@@H](C)O1
InChIInChI=1S/C26H31N7O2S/c1-15-11-32(12-16(2)35-15)26(34)17-5-6-19-22(9-17)36-25-23(19)24(27-14-28-25)30-20-10-18-7-8-29-33(18)13-21(20)31(3)4/h7-8,10,13-17H,5-6,9,11-12H2,1-4H3,(H,27,28,30)/t15-,16-,17+/m1/s1
InChIKeyBDYZMWAKBAVYRR-ZACQAIPSSA-N
MW505.65 g/mol
LogP3.89
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]-[(2R,6R)-2,6-dimethylmorpholin-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]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone (PubChem CID 121414504) has the molecular formula C26H31N7O2S and a molecular weight of 505.65 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]-[(2R,6R)-2,6-dimethylmorpholin-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]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone
PubChem CID121414504
Molecular FormulaC26H31N7O2S
Molecular Weight505.65 g/mol
Exact Mass505.23
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]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone
SMILESC[C@@H]1CN(C(=O)[C@H]2CCc3c(sc4ncnc(Nc5cc6ccnn6cc5N(C)C)c34)C2)C[C@@H](C)O1
InChIInChI=1S/C26H31N7O2S/c1-15-11-32(12-16(2)35-15)26(34)17-5-6-19-22(9-17)36-25-23(19)24(27-14-28-25)30-20-10-18-7-8-29-33(18)13-21(20)31(3)4/h7-8,10,13-17H,5-6,9,11-12H2,1-4H3,(H,27,28,30)/t15-,16-,17+/m1/s1
InChIKeyBDYZMWAKBAVYRR-ZACQAIPSSA-N
XLogP3.89
TPSA87.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.65
LogP ≤ 53.89
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]-[(2R,6R)-2,6-dimethylmorpholin-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]-[(2R,6R)-2,6-dimethylmorpholin-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]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone (CID 121414504) 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]-[(2R,6R)-2,6-dimethylmorpholin-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]-[(2R,6R)-2,6-dimethylmorpholin-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]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone is C[C@@H]1CN(C(=O)[C@H]2CCc3c(sc4ncnc(Nc5cc6ccnn6cc5N(C)C)c34)C2)C[C@@H](C)O1.
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]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone?
The InChIKey is BDYZMWAKBAVYRR-ZACQAIPSSA-N. The full InChI is InChI=1S/C26H31N7O2S/c1-15-11-32(12-16(2)35-15)26(34)17-5-6-19-22(9-17)36-25-23(19)24(27-14-28-25)30-20-10-18-7-8-29-33(18)13-21(20)31(3)4/h7-8,10,13-17H,5-6,9,11-12H2,1-4H3,(H,27,28,30)/t15-,16-,17+/m1/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]-[(2R,6R)-2,6-dimethylmorpholin-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]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone has a molecular weight of 505.65 g/mol, XLogP of 3.89, 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]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone is sourced from PubChem (CID 121414504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).