(7S)-N-(6-methoxy-1H-indazol-5-yl)-7-(methoxymethyl)-7-methyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-amine

C21H23N5O2S — CID 144675944

IUPAC(7S)-N-(6-methoxy-1H-indazol-5-yl)-7-(methoxymethyl)-7-methyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESCOC[C@@]1(C)CCc2c(sc3ncnc(Nc4cc5cn[nH]c5cc4OC)c23)C1
InChIInChI=1S/C21H23N5O2S/c1-21(10-27-2)5-4-13-17(8-21)29-20-18(13)19(22-11-23-20)25-15-6-12-9-24-26-14(12)7-16(15)28-3/h6-7,9,11H,4-5,8,10H2,1-3H3,(H,24,26)(H,22,23,25)/t21-/m0/s1
InChIKeyOIHADYLNASDFQS-NRFANRHFSA-N
MW409.52 g/mol
LogP4.46
Rot. Bonds5

About (7S)-N-(6-methoxy-1H-indazol-5-yl)-7-(methoxymethyl)-7-methyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-amine

(7S)-N-(6-methoxy-1H-indazol-5-yl)-7-(methoxymethyl)-7-methyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-amine (PubChem CID 144675944) has the molecular formula C21H23N5O2S and a molecular weight of 409.52 g/mol. Its IUPAC name is (7S)-N-(6-methoxy-1H-indazol-5-yl)-7-(methoxymethyl)-7-methyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name(7S)-N-(6-methoxy-1H-indazol-5-yl)-7-(methoxymethyl)-7-methyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-amine
PubChem CID144675944
Molecular FormulaC21H23N5O2S
Molecular Weight409.52 g/mol
Exact Mass409.16
IUPAC Name(7S)-N-(6-methoxy-1H-indazol-5-yl)-7-(methoxymethyl)-7-methyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESCOC[C@@]1(C)CCc2c(sc3ncnc(Nc4cc5cn[nH]c5cc4OC)c23)C1
InChIInChI=1S/C21H23N5O2S/c1-21(10-27-2)5-4-13-17(8-21)29-20-18(13)19(22-11-23-20)25-15-6-12-9-24-26-14(12)7-16(15)28-3/h6-7,9,11H,4-5,8,10H2,1-3H3,(H,24,26)(H,22,23,25)/t21-/m0/s1
InChIKeyOIHADYLNASDFQS-NRFANRHFSA-N
XLogP4.46
TPSA84.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (7S)-N-(6-methoxy-1H-indazol-5-yl)-7-(methoxymethyl)-7-methyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-amine with MolForge

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Related Compounds

(7R)-4-[(6-methoxy-1H-indazol-5-yl)amino]-N,7-dimethyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 144675956
(7S)-7-ethyl-4-[(6-methoxy-1H-indazol-5-yl)amino]-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
CID 90317290
7-ethyl-N-methoxy-4-[(6-methoxy-1H-indazol-5-yl)amino]-N-methyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 140720750
[4-[(6-methoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N-ethyl-N-methylcarbamate
CID 121408438
[(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-[(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-[(6-methoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N-methyl-N-propan-2-ylcarbamate
CID 121408479
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-methoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-thiomorpholin-4-ylmethanone
CID 118095958
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
(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

Frequently Asked Questions

What is the IUPAC name of (7S)-N-(6-methoxy-1H-indazol-5-yl)-7-(methoxymethyl)-7-methyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of (7S)-N-(6-methoxy-1H-indazol-5-yl)-7-(methoxymethyl)-7-methyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-amine (CID 144675944) is (7S)-N-(6-methoxy-1H-indazol-5-yl)-7-(methoxymethyl)-7-methyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for (7S)-N-(6-methoxy-1H-indazol-5-yl)-7-(methoxymethyl)-7-methyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for (7S)-N-(6-methoxy-1H-indazol-5-yl)-7-(methoxymethyl)-7-methyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-amine is COC[C@@]1(C)CCc2c(sc3ncnc(Nc4cc5cn[nH]c5cc4OC)c23)C1.
What is the InChIKey of (7S)-N-(6-methoxy-1H-indazol-5-yl)-7-(methoxymethyl)-7-methyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The InChIKey is OIHADYLNASDFQS-NRFANRHFSA-N. The full InChI is InChI=1S/C21H23N5O2S/c1-21(10-27-2)5-4-13-17(8-21)29-20-18(13)19(22-11-23-20)25-15-6-12-9-24-26-14(12)7-16(15)28-3/h6-7,9,11H,4-5,8,10H2,1-3H3,(H,24,26)(H,22,23,25)/t21-/m0/s1.
What are the key properties of (7S)-N-(6-methoxy-1H-indazol-5-yl)-7-(methoxymethyl)-7-methyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
(7S)-N-(6-methoxy-1H-indazol-5-yl)-7-(methoxymethyl)-7-methyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-amine has a molecular weight of 409.52 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-N-(6-methoxy-1H-indazol-5-yl)-7-(methoxymethyl)-7-methyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 144675944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).