[(7S)-4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(3-piperidin-1-ylazetidin-1-yl)methanol

C26H31N7OS — CID 163644405

IUPAC[(7S)-4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(3-piperidin-1-ylazetidin-1-yl)methanol
SMILESOC([C@H]1CCc2c(sc3ncnc(Nc4ccc5[nH]ncc5c4)c23)C1)N1CC(N2CCCCC2)C1
InChIInChI=1S/C26H31N7OS/c34-26(33-13-19(14-33)32-8-2-1-3-9-32)16-4-6-20-22(11-16)35-25-23(20)24(27-15-28-25)30-18-5-7-21-17(10-18)12-29-31-21/h5,7,10,12,15-16,19,26,34H,1-4,6,8-9,11,13-14H2,(H,29,31)(H,27,28,30)/t16-,26?/m0/s1
InChIKeyIGZWVTJGDRISQB-AJWVYOOVSA-N
MW489.65 g/mol
LogP3.90
Rot. Bonds5

About [(7S)-4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(3-piperidin-1-ylazetidin-1-yl)methanol

[(7S)-4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(3-piperidin-1-ylazetidin-1-yl)methanol (PubChem CID 163644405) has the molecular formula C26H31N7OS and a molecular weight of 489.65 g/mol. Its IUPAC name is [(7S)-4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(3-piperidin-1-ylazetidin-1-yl)methanol.

Molecular Properties

Compound Name[(7S)-4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(3-piperidin-1-ylazetidin-1-yl)methanol
PubChem CID163644405
Molecular FormulaC26H31N7OS
Molecular Weight489.65 g/mol
Exact Mass489.23
IUPAC Name[(7S)-4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(3-piperidin-1-ylazetidin-1-yl)methanol
SMILESOC([C@H]1CCc2c(sc3ncnc(Nc4ccc5[nH]ncc5c4)c23)C1)N1CC(N2CCCCC2)C1
InChIInChI=1S/C26H31N7OS/c34-26(33-13-19(14-33)32-8-2-1-3-9-32)16-4-6-20-22(11-16)35-25-23(20)24(27-15-28-25)30-18-5-7-21-17(10-18)12-29-31-21/h5,7,10,12,15-16,19,26,34H,1-4,6,8-9,11,13-14H2,(H,29,31)(H,27,28,30)/t16-,26?/m0/s1
InChIKeyIGZWVTJGDRISQB-AJWVYOOVSA-N
XLogP3.90
TPSA93.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.65
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [(7S)-4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(3-piperidin-1-ylazetidin-1-yl)methanol with MolForge

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Related Compounds

(4-cyclopentylpiperazin-1-yl)-[4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
CID 118060909
(7R)-4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
CID 118096029
4-(1H-indazol-5-ylamino)-N-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 90032066
(4-hydroxypiperidin-1-yl)-[4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
CID 72695840
6-[[7-[azetidin-1-yl(hydroxy)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one
CID 121420199
[4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 72694636
[(7S)-4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 118096205
methyl 4-[(7S)-4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]piperazine-1-carboxylate
CID 118096123
[4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-phenylpiperidin-1-yl)methanone
CID 72694831
6-[[7-(3-piperidin-1-ylazetidine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one
CID 90014681
ethyl 4-[(7S)-4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]piperazine-1-carboxylate
CID 118096054
4-(1H-indazol-5-ylamino)-N-(1-methylpyrazol-4-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 118060888

Frequently Asked Questions

What is the IUPAC name of [(7S)-4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(3-piperidin-1-ylazetidin-1-yl)methanol?
The IUPAC name of [(7S)-4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(3-piperidin-1-ylazetidin-1-yl)methanol (CID 163644405) is [(7S)-4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(3-piperidin-1-ylazetidin-1-yl)methanol.
What is the SMILES notation for [(7S)-4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(3-piperidin-1-ylazetidin-1-yl)methanol?
The canonical SMILES for [(7S)-4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(3-piperidin-1-ylazetidin-1-yl)methanol is OC([C@H]1CCc2c(sc3ncnc(Nc4ccc5[nH]ncc5c4)c23)C1)N1CC(N2CCCCC2)C1.
What is the InChIKey of [(7S)-4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(3-piperidin-1-ylazetidin-1-yl)methanol?
The InChIKey is IGZWVTJGDRISQB-AJWVYOOVSA-N. The full InChI is InChI=1S/C26H31N7OS/c34-26(33-13-19(14-33)32-8-2-1-3-9-32)16-4-6-20-22(11-16)35-25-23(20)24(27-15-28-25)30-18-5-7-21-17(10-18)12-29-31-21/h5,7,10,12,15-16,19,26,34H,1-4,6,8-9,11,13-14H2,(H,29,31)(H,27,28,30)/t16-,26?/m0/s1.
What are the key properties of [(7S)-4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(3-piperidin-1-ylazetidin-1-yl)methanol?
[(7S)-4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(3-piperidin-1-ylazetidin-1-yl)methanol has a molecular weight of 489.65 g/mol, XLogP of 3.90, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S)-4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(3-piperidin-1-ylazetidin-1-yl)methanol is sourced from PubChem (CID 163644405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).