5-[[(7S)-7-(4-methylpiperazine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-1,7-dihydropyrazolo[5,4-b]pyridin-6-one

C22H24N8O2S — CID 136981947

IUPAC5-[[(7S)-7-(4-methylpiperazine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-1,7-dihydropyrazolo[5,4-b]pyridin-6-one
SMILESCN1CCN(C(=O)[C@H]2CCc3c(sc4ncnc(Nc5cc6cn[nH]c6[nH]c5=O)c34)C2)CC1
InChIInChI=1S/C22H24N8O2S/c1-29-4-6-30(7-5-29)22(32)12-2-3-14-16(9-12)33-21-17(14)19(23-11-24-21)26-15-8-13-10-25-28-18(13)27-20(15)31/h8,10-12H,2-7,9H2,1H3,(H,23,24,26)(H2,25,27,28,31)/t12-/m0/s1
InChIKeyJKTDGUVINVZXKA-LBPRGKRZSA-N
MW464.56 g/mol
LogP1.88
Rot. Bonds3

About 5-[[(7S)-7-(4-methylpiperazine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-1,7-dihydropyrazolo[5,4-b]pyridin-6-one

5-[[(7S)-7-(4-methylpiperazine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-1,7-dihydropyrazolo[5,4-b]pyridin-6-one (PubChem CID 136981947) has the molecular formula C22H24N8O2S and a molecular weight of 464.56 g/mol. Its IUPAC name is 5-[[(7S)-7-(4-methylpiperazine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-1,7-dihydropyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name5-[[(7S)-7-(4-methylpiperazine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-1,7-dihydropyrazolo[5,4-b]pyridin-6-one
PubChem CID136981947
Molecular FormulaC22H24N8O2S
Molecular Weight464.56 g/mol
Exact Mass464.17
IUPAC Name5-[[(7S)-7-(4-methylpiperazine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-1,7-dihydropyrazolo[5,4-b]pyridin-6-one
SMILESCN1CCN(C(=O)[C@H]2CCc3c(sc4ncnc(Nc5cc6cn[nH]c6[nH]c5=O)c34)C2)CC1
InChIInChI=1S/C22H24N8O2S/c1-29-4-6-30(7-5-29)22(32)12-2-3-14-16(9-12)33-21-17(14)19(23-11-24-21)26-15-8-13-10-25-28-18(13)27-20(15)31/h8,10-12H,2-7,9H2,1H3,(H,23,24,26)(H2,25,27,28,31)/t12-/m0/s1
InChIKeyJKTDGUVINVZXKA-LBPRGKRZSA-N
XLogP1.88
TPSA122.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 5-[[(7S)-7-(4-methylpiperazine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-1,7-dihydropyrazolo[5,4-b]pyridin-6-one with MolForge

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Related Compounds

[(7S)-4-[(6-methoxy-1H-pyrazolo[3,4-b]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-methylpiperazin-1-yl)methanone
CID 87056932
[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
[4-[(6-methoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-piperidin-1-ylmethanone
CID 118060691
[(7S)-4-[(6-methoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-thiomorpholin-4-ylmethanone
CID 118095958
[4-(dimethylamino)piperidin-1-yl]-[(7S)-4-[(6-methoxy-1H-pyrazolo[3,4-b]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
CID 87057004
[4-[(6-propan-2-yloxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-pyrrolidin-1-ylmethanone
CID 90031633
3-azabicyclo[3.1.0]hexan-3-yl-[(7S)-4-[(6-methoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
CID 118096380
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
[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-[(7S)-4-[(6-methoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
CID 118096388
[4-(dimethylamino)piperidin-1-yl]-[(7S)-4-[(6-ethoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
CID 118096184
[4-(dimethylamino)piperidin-1-yl]-[(7S)-4-[[6-(2-pyrrolidin-1-ylethoxy)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
CID 118096282

Frequently Asked Questions

What is the IUPAC name of 5-[[(7S)-7-(4-methylpiperazine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-1,7-dihydropyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of 5-[[(7S)-7-(4-methylpiperazine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-1,7-dihydropyrazolo[5,4-b]pyridin-6-one (CID 136981947) is 5-[[(7S)-7-(4-methylpiperazine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-1,7-dihydropyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for 5-[[(7S)-7-(4-methylpiperazine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-1,7-dihydropyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for 5-[[(7S)-7-(4-methylpiperazine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-1,7-dihydropyrazolo[5,4-b]pyridin-6-one is CN1CCN(C(=O)[C@H]2CCc3c(sc4ncnc(Nc5cc6cn[nH]c6[nH]c5=O)c34)C2)CC1.
What is the InChIKey of 5-[[(7S)-7-(4-methylpiperazine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-1,7-dihydropyrazolo[5,4-b]pyridin-6-one?
The InChIKey is JKTDGUVINVZXKA-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H24N8O2S/c1-29-4-6-30(7-5-29)22(32)12-2-3-14-16(9-12)33-21-17(14)19(23-11-24-21)26-15-8-13-10-25-28-18(13)27-20(15)31/h8,10-12H,2-7,9H2,1H3,(H,23,24,26)(H2,25,27,28,31)/t12-/m0/s1.
What are the key properties of 5-[[(7S)-7-(4-methylpiperazine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-1,7-dihydropyrazolo[5,4-b]pyridin-6-one?
5-[[(7S)-7-(4-methylpiperazine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-1,7-dihydropyrazolo[5,4-b]pyridin-6-one has a molecular weight of 464.56 g/mol, XLogP of 1.88, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(7S)-7-(4-methylpiperazine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-1,7-dihydropyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 136981947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).