N,N-bis(2-methoxyethyl)-4-(1H-pyrazolo[3,4-c]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide

C23H27N7O3S — CID 140720830

IUPACN,N-bis(2-methoxyethyl)-4-(1H-pyrazolo[3,4-c]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
SMILESCOCCN(CCOC)C(=O)C1CCc2c(sc3ncnc(Nc4cc5cn[nH]c5cn4)c23)C1
InChIInChI=1S/C23H27N7O3S/c1-32-7-5-30(6-8-33-2)23(31)14-3-4-16-18(9-14)34-22-20(16)21(25-13-26-22)28-19-10-15-11-27-29-17(15)12-24-19/h10-14H,3-9H2,1-2H3,(H,27,29)(H,24,25,26,28)
InChIKeyXNKOUHPUVYKMAC-UHFFFAOYSA-N
MW481.58 g/mol
LogP2.93
Rot. Bonds9

About N,N-bis(2-methoxyethyl)-4-(1H-pyrazolo[3,4-c]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide

N,N-bis(2-methoxyethyl)-4-(1H-pyrazolo[3,4-c]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (PubChem CID 140720830) has the molecular formula C23H27N7O3S and a molecular weight of 481.58 g/mol. Its IUPAC name is N,N-bis(2-methoxyethyl)-4-(1H-pyrazolo[3,4-c]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN,N-bis(2-methoxyethyl)-4-(1H-pyrazolo[3,4-c]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
PubChem CID140720830
Molecular FormulaC23H27N7O3S
Molecular Weight481.58 g/mol
Exact Mass481.19
IUPAC NameN,N-bis(2-methoxyethyl)-4-(1H-pyrazolo[3,4-c]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
SMILESCOCCN(CCOC)C(=O)C1CCc2c(sc3ncnc(Nc4cc5cn[nH]c5cn4)c23)C1
InChIInChI=1S/C23H27N7O3S/c1-32-7-5-30(6-8-33-2)23(31)14-3-4-16-18(9-14)34-22-20(16)21(25-13-26-22)28-19-10-15-11-27-29-17(15)12-24-19/h10-14H,3-9H2,1-2H3,(H,27,29)(H,24,25,26,28)
InChIKeyXNKOUHPUVYKMAC-UHFFFAOYSA-N
XLogP2.93
TPSA118.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.58
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N,N-bis(2-methoxyethyl)-4-(1H-pyrazolo[3,4-c]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide with MolForge

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Related Compounds

N-(2-hydroxyethyl)-N-(2-methoxyethyl)-4-[(6-methoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 90015375
(7S)-4-[(6-ethoxy-1H-indazol-5-yl)amino]-N,N-bis(2-hydroxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 118096311
4-[[6-(2-chloroethoxy)-1H-indazol-5-yl]amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 90015521
(7S)-4-[(6-methoxy-1H-indazol-5-yl)amino]-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 118096422
4-[(6-methoxy-1H-indazol-5-yl)amino]-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 123343401
N-(2-hydroxyethyl)-4-(1H-indazol-5-ylamino)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 90015167
(7S)-N-(2-hydroxyethyl)-4-(1H-indazol-5-ylamino)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 118096264
4-[(6-chloro-1H-indazol-5-yl)amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 123667527
[(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
(7S)-4-[(6-cyclopentyloxy-1H-indazol-5-yl)amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 118096326
N-cyclopropyl-4-[(6-ethoxy-1H-indazol-5-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 90034036
(7R)-4-[(6-ethoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
CID 118095987

Frequently Asked Questions

What is the IUPAC name of N,N-bis(2-methoxyethyl)-4-(1H-pyrazolo[3,4-c]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The IUPAC name of N,N-bis(2-methoxyethyl)-4-(1H-pyrazolo[3,4-c]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (CID 140720830) is N,N-bis(2-methoxyethyl)-4-(1H-pyrazolo[3,4-c]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.
What is the SMILES notation for N,N-bis(2-methoxyethyl)-4-(1H-pyrazolo[3,4-c]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The canonical SMILES for N,N-bis(2-methoxyethyl)-4-(1H-pyrazolo[3,4-c]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is COCCN(CCOC)C(=O)C1CCc2c(sc3ncnc(Nc4cc5cn[nH]c5cn4)c23)C1.
What is the InChIKey of N,N-bis(2-methoxyethyl)-4-(1H-pyrazolo[3,4-c]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The InChIKey is XNKOUHPUVYKMAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O3S/c1-32-7-5-30(6-8-33-2)23(31)14-3-4-16-18(9-14)34-22-20(16)21(25-13-26-22)28-19-10-15-11-27-29-17(15)12-24-19/h10-14H,3-9H2,1-2H3,(H,27,29)(H,24,25,26,28).
What are the key properties of N,N-bis(2-methoxyethyl)-4-(1H-pyrazolo[3,4-c]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
N,N-bis(2-methoxyethyl)-4-(1H-pyrazolo[3,4-c]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide has a molecular weight of 481.58 g/mol, XLogP of 2.93, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(2-methoxyethyl)-4-(1H-pyrazolo[3,4-c]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 140720830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).