(7S)-4-[[6-[(2R)-2-aminopropoxy]-1H-indazol-5-yl]amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide

C23H27N7O2S — CID 118096275

IUPAC(7S)-4-[[6-[(2R)-2-aminopropoxy]-1H-indazol-5-yl]amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
SMILESC[C@@H](N)COc1cc2[nH]ncc2cc1Nc1ncnc2sc3c(c12)CC[C@H](C(=O)N(C)C)C3
InChIInChI=1S/C23H27N7O2S/c1-12(24)10-32-18-8-16-14(9-27-29-16)6-17(18)28-21-20-15-5-4-13(23(31)30(2)3)7-19(15)33-22(20)26-11-25-21/h6,8-9,11-13H,4-5,7,10,24H2,1-3H3,(H,27,29)(H,25,26,28)/t12-,13+/m1/s1
InChIKeyHXNNNFREVDMDFC-OLZOCXBDSA-N
MW465.58 g/mol
LogP3.23
Rot. Bonds6

About (7S)-4-[[6-[(2R)-2-aminopropoxy]-1H-indazol-5-yl]amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide

(7S)-4-[[6-[(2R)-2-aminopropoxy]-1H-indazol-5-yl]amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (PubChem CID 118096275) has the molecular formula C23H27N7O2S and a molecular weight of 465.58 g/mol. Its IUPAC name is (7S)-4-[[6-[(2R)-2-aminopropoxy]-1H-indazol-5-yl]amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name(7S)-4-[[6-[(2R)-2-aminopropoxy]-1H-indazol-5-yl]amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
PubChem CID118096275
Molecular FormulaC23H27N7O2S
Molecular Weight465.58 g/mol
Exact Mass465.19
IUPAC Name(7S)-4-[[6-[(2R)-2-aminopropoxy]-1H-indazol-5-yl]amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
SMILESC[C@@H](N)COc1cc2[nH]ncc2cc1Nc1ncnc2sc3c(c12)CC[C@H](C(=O)N(C)C)C3
InChIInChI=1S/C23H27N7O2S/c1-12(24)10-32-18-8-16-14(9-27-29-16)6-17(18)28-21-20-15-5-4-13(23(31)30(2)3)7-19(15)33-22(20)26-11-25-21/h6,8-9,11-13H,4-5,7,10,24H2,1-3H3,(H,27,29)(H,25,26,28)/t12-,13+/m1/s1
InChIKeyHXNNNFREVDMDFC-OLZOCXBDSA-N
XLogP3.23
TPSA122.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (7S)-4-[[6-[(2R)-2-aminopropoxy]-1H-indazol-5-yl]amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide with MolForge

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Related Compounds

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-cyclopentyloxy-1H-indazol-5-yl)amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 118096326
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
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
(7S)-N-(2-hydroxyethyl)-N-methyl-4-[(6-propan-2-yloxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 118096243
ethyl (7R)-4-[(6-ethoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate
CID 118104277
N,N-dimethyl-4-[(6-methylsulfonyl-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 140745999
(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
(7S)-4-[(6-ethoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
CID 118095902
(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
ethyl (7S)-4-[(6-propoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate
CID 118104268
tert-butyl N-[2-[[(7S)-4-[(6-ethoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl]carbamate
CID 140746008

Frequently Asked Questions

What is the IUPAC name of (7S)-4-[[6-[(2R)-2-aminopropoxy]-1H-indazol-5-yl]amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The IUPAC name of (7S)-4-[[6-[(2R)-2-aminopropoxy]-1H-indazol-5-yl]amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (CID 118096275) is (7S)-4-[[6-[(2R)-2-aminopropoxy]-1H-indazol-5-yl]amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.
What is the SMILES notation for (7S)-4-[[6-[(2R)-2-aminopropoxy]-1H-indazol-5-yl]amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The canonical SMILES for (7S)-4-[[6-[(2R)-2-aminopropoxy]-1H-indazol-5-yl]amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is C[C@@H](N)COc1cc2[nH]ncc2cc1Nc1ncnc2sc3c(c12)CC[C@H](C(=O)N(C)C)C3.
What is the InChIKey of (7S)-4-[[6-[(2R)-2-aminopropoxy]-1H-indazol-5-yl]amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The InChIKey is HXNNNFREVDMDFC-OLZOCXBDSA-N. The full InChI is InChI=1S/C23H27N7O2S/c1-12(24)10-32-18-8-16-14(9-27-29-16)6-17(18)28-21-20-15-5-4-13(23(31)30(2)3)7-19(15)33-22(20)26-11-25-21/h6,8-9,11-13H,4-5,7,10,24H2,1-3H3,(H,27,29)(H,25,26,28)/t12-,13+/m1/s1.
What are the key properties of (7S)-4-[[6-[(2R)-2-aminopropoxy]-1H-indazol-5-yl]amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
(7S)-4-[[6-[(2R)-2-aminopropoxy]-1H-indazol-5-yl]amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide has a molecular weight of 465.58 g/mol, XLogP of 3.23, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-4-[[6-[(2R)-2-aminopropoxy]-1H-indazol-5-yl]amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 118096275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).