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

C27H24N6OS — CID 72695047

IUPAC4-(1H-indazol-5-ylamino)-N-(1-phenylcyclopropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
SMILESO=C(NC1(c2ccccc2)CC1)C1CCc2c(sc3ncnc(Nc4ccc5[nH]ncc5c4)c23)C1
InChIInChI=1S/C27H24N6OS/c34-25(32-27(10-11-27)18-4-2-1-3-5-18)16-6-8-20-22(13-16)35-26-23(20)24(28-15-29-26)31-19-7-9-21-17(12-19)14-30-33-21/h1-5,7,9,12,14-16H,6,8,10-11,13H2,(H,30,33)(H,32,34)(H,28,29,31)
InChIKeyDNOFYRJDQAWVIF-UHFFFAOYSA-N
MW480.60 g/mol
LogP5.22
Rot. Bonds5

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

4-(1H-indazol-5-ylamino)-N-(1-phenylcyclopropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (PubChem CID 72695047) has the molecular formula C27H24N6OS and a molecular weight of 480.60 g/mol. Its IUPAC name is 4-(1H-indazol-5-ylamino)-N-(1-phenylcyclopropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name4-(1H-indazol-5-ylamino)-N-(1-phenylcyclopropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
PubChem CID72695047
Molecular FormulaC27H24N6OS
Molecular Weight480.60 g/mol
Exact Mass480.17
IUPAC Name4-(1H-indazol-5-ylamino)-N-(1-phenylcyclopropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
SMILESO=C(NC1(c2ccccc2)CC1)C1CCc2c(sc3ncnc(Nc4ccc5[nH]ncc5c4)c23)C1
InChIInChI=1S/C27H24N6OS/c34-25(32-27(10-11-27)18-4-2-1-3-5-18)16-6-8-20-22(13-16)35-26-23(20)24(28-15-29-26)31-19-7-9-21-17(12-19)14-30-33-21/h1-5,7,9,12,14-16H,6,8,10-11,13H2,(H,30,33)(H,32,34)(H,28,29,31)
InChIKeyDNOFYRJDQAWVIF-UHFFFAOYSA-N
XLogP5.22
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.60
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

(7R)-4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
CID 118096029
4-(1H-indazol-5-ylamino)-N-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 72695336
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
[4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-phenylpiperidin-1-yl)methanone
CID 72694831
N-[2-(dimethylamino)ethyl]-4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 72695337
4-(1H-indazol-5-ylamino)-N-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;hydrochloride
CID 118061317
(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-methyl-N-prop-2-ynyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 72695335
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
(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

Frequently Asked Questions

What is the IUPAC name of 4-(1H-indazol-5-ylamino)-N-(1-phenylcyclopropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The IUPAC name of 4-(1H-indazol-5-ylamino)-N-(1-phenylcyclopropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (CID 72695047) is 4-(1H-indazol-5-ylamino)-N-(1-phenylcyclopropyl)-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-(1-phenylcyclopropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The canonical SMILES for 4-(1H-indazol-5-ylamino)-N-(1-phenylcyclopropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is O=C(NC1(c2ccccc2)CC1)C1CCc2c(sc3ncnc(Nc4ccc5[nH]ncc5c4)c23)C1.
What is the InChIKey of 4-(1H-indazol-5-ylamino)-N-(1-phenylcyclopropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The InChIKey is DNOFYRJDQAWVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6OS/c34-25(32-27(10-11-27)18-4-2-1-3-5-18)16-6-8-20-22(13-16)35-26-23(20)24(28-15-29-26)31-19-7-9-21-17(12-19)14-30-33-21/h1-5,7,9,12,14-16H,6,8,10-11,13H2,(H,30,33)(H,32,34)(H,28,29,31).
What are the key properties of 4-(1H-indazol-5-ylamino)-N-(1-phenylcyclopropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
4-(1H-indazol-5-ylamino)-N-(1-phenylcyclopropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide has a molecular weight of 480.60 g/mol, XLogP of 5.22, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-indazol-5-ylamino)-N-(1-phenylcyclopropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 72695047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).