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

C25H25N7OS — CID 118060845

IUPAC4-(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
SMILESCN(Cc1cccn1C)C(=O)C1CCc2c(sc3ncnc(Nc4ccc5[nH]ncc5c4)c23)C1
InChIInChI=1S/C25H25N7OS/c1-31-9-3-4-18(31)13-32(2)25(33)15-5-7-19-21(11-15)34-24-22(19)23(26-14-27-24)29-17-6-8-20-16(10-17)12-28-30-20/h3-4,6,8-10,12,14-15H,5,7,11,13H2,1-2H3,(H,28,30)(H,26,27,29)
InChIKeyJBSITGHEYBVYTJ-UHFFFAOYSA-N
MW471.59 g/mol
LogP4.41
Rot. Bonds5

About 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

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 (PubChem CID 118060845) has the molecular formula C25H25N7OS and a molecular weight of 471.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID118060845
Molecular FormulaC25H25N7OS
Molecular Weight471.59 g/mol
Exact Mass471.18
IUPAC Name4-(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
SMILESCN(Cc1cccn1C)C(=O)C1CCc2c(sc3ncnc(Nc4ccc5[nH]ncc5c4)c23)C1
InChIInChI=1S/C25H25N7OS/c1-31-9-3-4-18(31)13-32(2)25(33)15-5-7-19-21(11-15)34-24-22(19)23(26-14-27-24)29-17-6-8-20-16(10-17)12-28-30-20/h3-4,6,8-10,12,14-15H,5,7,11,13H2,1-2H3,(H,28,30)(H,26,27,29)
InChIKeyJBSITGHEYBVYTJ-UHFFFAOYSA-N
XLogP4.41
TPSA91.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.59
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 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-(2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 118096257
(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
(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-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
N-[3-(dimethylamino)propyl]-4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 72695338
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-(1-methylpyrazol-4-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 118060888

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(Cc1cccn1C)C(=O)C1CCc2c(sc3ncnc(Nc4ccc5[nH]ncc5c4)c23)C1.
What is the InChIKey of 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?
The InChIKey is JBSITGHEYBVYTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7OS/c1-31-9-3-4-18(31)13-32(2)25(33)15-5-7-19-21(11-15)34-24-22(19)23(26-14-27-24)29-17-6-8-20-16(10-17)12-28-30-20/h3-4,6,8-10,12,14-15H,5,7,11,13H2,1-2H3,(H,28,30)(H,26,27,29).
What are the key properties of 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?
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 has a molecular weight of 471.59 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118060845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).