[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone

C24H25N7OS — CID 134587583

IUPAC[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
SMILESCN1C[C@@H]2C[C@H]1CN2C(=O)[C@H]1CCc2c(sc3ncnc(Nc4ccn5nccc5c4)c23)C1
InChIInChI=1S/C24H25N7OS/c1-29-11-18-10-17(29)12-30(18)24(32)14-2-3-19-20(8-14)33-23-21(19)22(25-13-26-23)28-15-5-7-31-16(9-15)4-6-27-31/h4-7,9,13-14,17-18H,2-3,8,10-12H2,1H3,(H,25,26,28)/t14-,17-,18-/m0/s1
InChIKeySILWCCDCXANCHJ-WBAXXEDZSA-N
MW459.58 g/mol
LogP3.10
Rot. Bonds3

About [(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone

[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-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 134587583) has the molecular formula C24H25N7OS and a molecular weight of 459.58 g/mol. Its IUPAC name is [(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-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[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-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 CID134587583
Molecular FormulaC24H25N7OS
Molecular Weight459.58 g/mol
Exact Mass459.18
IUPAC Name[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
SMILESCN1C[C@@H]2C[C@H]1CN2C(=O)[C@H]1CCc2c(sc3ncnc(Nc4ccn5nccc5c4)c23)C1
InChIInChI=1S/C24H25N7OS/c1-29-11-18-10-17(29)12-30(18)24(32)14-2-3-19-20(8-14)33-23-21(19)22(25-13-26-23)28-15-5-7-31-16(9-15)4-6-27-31/h4-7,9,13-14,17-18H,2-3,8,10-12H2,1H3,(H,25,26,28)/t14-,17-,18-/m0/s1
InChIKeySILWCCDCXANCHJ-WBAXXEDZSA-N
XLogP3.10
TPSA78.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.58
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-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 [(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-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 [(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-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 134587583) is [(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-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 [(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-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 [(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-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 CN1C[C@@H]2C[C@H]1CN2C(=O)[C@H]1CCc2c(sc3ncnc(Nc4ccn5nccc5c4)c23)C1.
What is the InChIKey of [(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-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 SILWCCDCXANCHJ-WBAXXEDZSA-N. The full InChI is InChI=1S/C24H25N7OS/c1-29-11-18-10-17(29)12-30(18)24(32)14-2-3-19-20(8-14)33-23-21(19)22(25-13-26-23)28-15-5-7-31-16(9-15)4-6-27-31/h4-7,9,13-14,17-18H,2-3,8,10-12H2,1H3,(H,25,26,28)/t14-,17-,18-/m0/s1.
What are the key properties of [(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone?
[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-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 459.58 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-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 134587583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).