(7S)-4-(1H-indazol-5-ylamino)-N-methyl-N-(2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide

C23H26N6OS — CID 118096257

IUPAC(7S)-4-(1H-indazol-5-ylamino)-N-methyl-N-(2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
SMILESCC(C)CN(C)C(=O)[C@H]1CCc2c(sc3ncnc(Nc4ccc5[nH]ncc5c4)c23)C1
InChIInChI=1S/C23H26N6OS/c1-13(2)11-29(3)23(30)14-4-6-17-19(9-14)31-22-20(17)21(24-12-25-22)27-16-5-7-18-15(8-16)10-26-28-18/h5,7-8,10,12-14H,4,6,9,11H2,1-3H3,(H,26,28)(H,24,25,27)/t14-/m0/s1
InChIKeyIHEHIBZHUWWZKK-AWEZNQCLSA-N
MW434.57 g/mol
LogP4.53
Rot. Bonds5

About (7S)-4-(1H-indazol-5-ylamino)-N-methyl-N-(2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide

(7S)-4-(1H-indazol-5-ylamino)-N-methyl-N-(2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (PubChem CID 118096257) has the molecular formula C23H26N6OS and a molecular weight of 434.57 g/mol. Its IUPAC name is (7S)-4-(1H-indazol-5-ylamino)-N-methyl-N-(2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name(7S)-4-(1H-indazol-5-ylamino)-N-methyl-N-(2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
PubChem CID118096257
Molecular FormulaC23H26N6OS
Molecular Weight434.57 g/mol
Exact Mass434.19
IUPAC Name(7S)-4-(1H-indazol-5-ylamino)-N-methyl-N-(2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
SMILESCC(C)CN(C)C(=O)[C@H]1CCc2c(sc3ncnc(Nc4ccc5[nH]ncc5c4)c23)C1
InChIInChI=1S/C23H26N6OS/c1-13(2)11-29(3)23(30)14-4-6-17-19(9-14)31-22-20(17)21(24-12-25-22)27-16-5-7-18-15(8-16)10-26-28-18/h5,7-8,10,12-14H,4,6,9,11H2,1-3H3,(H,26,28)(H,24,25,27)/t14-/m0/s1
InChIKeyIHEHIBZHUWWZKK-AWEZNQCLSA-N
XLogP4.53
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (7S)-4-(1H-indazol-5-ylamino)-N-methyl-N-(2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide with MolForge

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Related Compounds

(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
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
4-(1H-indazol-5-ylamino)-N-methyl-N-prop-2-ynyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 72695335
(7S)-4-(1H-indazol-5-ylamino)-N-methyl-N-(thiophen-3-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 118096100
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-(1H-indazol-5-ylamino)-N-methyl-N-[(1-methylpyrrol-2-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 118060845
(7R)-4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
CID 118096029
N-[2-(dimethylamino)ethyl]-4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 72695337
N-[3-(dimethylamino)propyl]-4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 72695338
N-ethyl-4-(1H-indazol-5-ylamino)-N-(pyridin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 118060720
(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
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 (7S)-4-(1H-indazol-5-ylamino)-N-methyl-N-(2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The IUPAC name of (7S)-4-(1H-indazol-5-ylamino)-N-methyl-N-(2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (CID 118096257) is (7S)-4-(1H-indazol-5-ylamino)-N-methyl-N-(2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.
What is the SMILES notation for (7S)-4-(1H-indazol-5-ylamino)-N-methyl-N-(2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The canonical SMILES for (7S)-4-(1H-indazol-5-ylamino)-N-methyl-N-(2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is CC(C)CN(C)C(=O)[C@H]1CCc2c(sc3ncnc(Nc4ccc5[nH]ncc5c4)c23)C1.
What is the InChIKey of (7S)-4-(1H-indazol-5-ylamino)-N-methyl-N-(2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The InChIKey is IHEHIBZHUWWZKK-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H26N6OS/c1-13(2)11-29(3)23(30)14-4-6-17-19(9-14)31-22-20(17)21(24-12-25-22)27-16-5-7-18-15(8-16)10-26-28-18/h5,7-8,10,12-14H,4,6,9,11H2,1-3H3,(H,26,28)(H,24,25,27)/t14-/m0/s1.
What are the key properties of (7S)-4-(1H-indazol-5-ylamino)-N-methyl-N-(2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
(7S)-4-(1H-indazol-5-ylamino)-N-methyl-N-(2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide has a molecular weight of 434.57 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-4-(1H-indazol-5-ylamino)-N-methyl-N-(2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 118096257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).