[(3R)-3-(dimethylamino)pyrrolidin-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

C24H27N7OS — CID 121414492

IUPAC[(3R)-3-(dimethylamino)pyrrolidin-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)[C@@H]1CCN(C(=O)[C@H]2CCc3c(sc4ncnc(Nc5ccn6nccc6c5)c34)C2)C1
InChIInChI=1S/C24H27N7OS/c1-29(2)18-7-9-30(13-18)24(32)15-3-4-19-20(11-15)33-23-21(19)22(25-14-26-23)28-16-6-10-31-17(12-16)5-8-27-31/h5-6,8,10,12,14-15,18H,3-4,7,9,11,13H2,1-2H3,(H,25,26,28)/t15-,18+/m0/s1
InChIKeyYNZLRXOJWFYQRP-MAUKXSAKSA-N
MW461.60 g/mol
LogP3.35
Rot. Bonds4

About [(3R)-3-(dimethylamino)pyrrolidin-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

[(3R)-3-(dimethylamino)pyrrolidin-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 121414492) has the molecular formula C24H27N7OS and a molecular weight of 461.60 g/mol. Its IUPAC name is [(3R)-3-(dimethylamino)pyrrolidin-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[(3R)-3-(dimethylamino)pyrrolidin-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 CID121414492
Molecular FormulaC24H27N7OS
Molecular Weight461.60 g/mol
Exact Mass461.20
IUPAC Name[(3R)-3-(dimethylamino)pyrrolidin-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)[C@@H]1CCN(C(=O)[C@H]2CCc3c(sc4ncnc(Nc5ccn6nccc6c5)c34)C2)C1
InChIInChI=1S/C24H27N7OS/c1-29(2)18-7-9-30(13-18)24(32)15-3-4-19-20(11-15)33-23-21(19)22(25-14-26-23)28-16-6-10-31-17(12-16)5-8-27-31/h5-6,8,10,12,14-15,18H,3-4,7,9,11,13H2,1-2H3,(H,25,26,28)/t15-,18+/m0/s1
InChIKeyYNZLRXOJWFYQRP-MAUKXSAKSA-N
XLogP3.35
TPSA78.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.60
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-(dimethylamino)pyrrolidin-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 [(3R)-3-(dimethylamino)pyrrolidin-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 121414492) is [(3R)-3-(dimethylamino)pyrrolidin-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 [(3R)-3-(dimethylamino)pyrrolidin-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 [(3R)-3-(dimethylamino)pyrrolidin-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)[C@@H]1CCN(C(=O)[C@H]2CCc3c(sc4ncnc(Nc5ccn6nccc6c5)c34)C2)C1.
What is the InChIKey of [(3R)-3-(dimethylamino)pyrrolidin-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 YNZLRXOJWFYQRP-MAUKXSAKSA-N. The full InChI is InChI=1S/C24H27N7OS/c1-29(2)18-7-9-30(13-18)24(32)15-3-4-19-20(11-15)33-23-21(19)22(25-14-26-23)28-16-6-10-31-17(12-16)5-8-27-31/h5-6,8,10,12,14-15,18H,3-4,7,9,11,13H2,1-2H3,(H,25,26,28)/t15-,18+/m0/s1.
What are the key properties of [(3R)-3-(dimethylamino)pyrrolidin-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?
[(3R)-3-(dimethylamino)pyrrolidin-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 461.60 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-(dimethylamino)pyrrolidin-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 121414492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).