[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

C25H30N8O2S — CID 87057004

IUPAC[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
SMILESCOc1nc2[nH]ncc2cc1Nc1ncnc2sc3c(c12)CC[C@H](C(=O)N1CCC(N(C)C)CC1)C3
InChIInChI=1S/C25H30N8O2S/c1-32(2)16-6-8-33(9-7-16)25(34)14-4-5-17-19(11-14)36-24-20(17)22(26-13-27-24)29-18-10-15-12-28-31-21(15)30-23(18)35-3/h10,12-14,16H,4-9,11H2,1-3H3,(H,26,27,29)(H,28,30,31)/t14-/m0/s1
InChIKeyPOBWMZYMKZGHGL-AWEZNQCLSA-N
MW506.64 g/mol
LogP3.37
Rot. Bonds5

About [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

[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 (PubChem CID 87057004) has the molecular formula C25H30N8O2S and a molecular weight of 506.64 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID87057004
Molecular FormulaC25H30N8O2S
Molecular Weight506.64 g/mol
Exact Mass506.22
IUPAC Name[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
SMILESCOc1nc2[nH]ncc2cc1Nc1ncnc2sc3c(c12)CC[C@H](C(=O)N1CCC(N(C)C)CC1)C3
InChIInChI=1S/C25H30N8O2S/c1-32(2)16-6-8-33(9-7-16)25(34)14-4-5-17-19(11-14)36-24-20(17)22(26-13-27-24)29-18-10-15-12-28-31-21(15)30-23(18)35-3/h10,12-14,16H,4-9,11H2,1-3H3,(H,26,27,29)(H,28,30,31)/t14-/m0/s1
InChIKeyPOBWMZYMKZGHGL-AWEZNQCLSA-N
XLogP3.37
TPSA112.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.64
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [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 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-(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
ethyl 4-[(6-methoxy-1H-pyrazolo[3,4-b]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate
CID 123844343
[(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-[(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
[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
[(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
[3-(dimethylamino)azetidin-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 118096401
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
[3-(dimethylamino)azetidin-1-yl]-[(7S)-4-[(2-methoxy-7H-pyrrolo[3,4-b]pyridin-3-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(7S)-4-[(2-methoxy-7H-pyrrolo[3,4-b]pyridin-3-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
CID 159246670
[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
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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is COc1nc2[nH]ncc2cc1Nc1ncnc2sc3c(c12)CC[C@H](C(=O)N1CCC(N(C)C)CC1)C3.
What is the InChIKey of [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?
The InChIKey is POBWMZYMKZGHGL-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H30N8O2S/c1-32(2)16-6-8-33(9-7-16)25(34)14-4-5-17-19(11-14)36-24-20(17)22(26-13-27-24)29-18-10-15-12-28-31-21(15)30-23(18)35-3/h10,12-14,16H,4-9,11H2,1-3H3,(H,26,27,29)(H,28,30,31)/t14-/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 506.64 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 87057004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).