[4-(2-methoxyethylamino)-5-methylthieno[2,3-d]pyrimidin-6-yl]-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone

C22H23N5O2S — CID 42430023

IUPAC[4-(2-methoxyethylamino)-5-methylthieno[2,3-d]pyrimidin-6-yl]-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
SMILESCOCCNc1ncnc2sc(C(=O)N3CCc4c([nH]c5ccccc45)C3)c(C)c12
InChIInChI=1S/C22H23N5O2S/c1-13-18-20(23-8-10-29-2)24-12-25-21(18)30-19(13)22(28)27-9-7-15-14-5-3-4-6-16(14)26-17(15)11-27/h3-6,12,26H,7-11H2,1-2H3,(H,23,24,25)
InChIKeyPJRLNFQMDOWJLF-UHFFFAOYSA-N
MW421.53 g/mol
LogP3.74
Rot. Bonds5

About [4-(2-methoxyethylamino)-5-methylthieno[2,3-d]pyrimidin-6-yl]-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone

[4-(2-methoxyethylamino)-5-methylthieno[2,3-d]pyrimidin-6-yl]-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone (PubChem CID 42430023) has the molecular formula C22H23N5O2S and a molecular weight of 421.53 g/mol. Its IUPAC name is [4-(2-methoxyethylamino)-5-methylthieno[2,3-d]pyrimidin-6-yl]-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone.

Molecular Properties

Compound Name[4-(2-methoxyethylamino)-5-methylthieno[2,3-d]pyrimidin-6-yl]-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
PubChem CID42430023
Molecular FormulaC22H23N5O2S
Molecular Weight421.53 g/mol
Exact Mass421.16
IUPAC Name[4-(2-methoxyethylamino)-5-methylthieno[2,3-d]pyrimidin-6-yl]-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
SMILESCOCCNc1ncnc2sc(C(=O)N3CCc4c([nH]c5ccccc45)C3)c(C)c12
InChIInChI=1S/C22H23N5O2S/c1-13-18-20(23-8-10-29-2)24-12-25-21(18)30-19(13)22(28)27-9-7-15-14-5-3-4-6-16(14)26-17(15)11-27/h3-6,12,26H,7-11H2,1-2H3,(H,23,24,25)
InChIKeyPJRLNFQMDOWJLF-UHFFFAOYSA-N
XLogP3.74
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-methoxyethyl 4-[2-(1H-benzimidazol-2-yl)ethylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 28874988
3,4-dihydro-1H-isoquinolin-2-yl-[5-methyl-4-(thiophen-2-ylmethylamino)thieno[2,3-d]pyrimidin-6-yl]methanone
CID 26341898
[4-(2-methoxyethyl)piperazin-1-yl]-[4-[2-(3-methoxyphenyl)ethylamino]-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone
CID 29219263
4-[2-(1H-indol-3-yl)ethylamino]-N-(1-methoxybutan-2-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 45194217
N-[(2R)-1-methoxypropan-2-yl]-5-methyl-4-(2-phenylethylamino)thieno[2,3-d]pyrimidine-6-carboxamide
CID 42430333
(3-methoxyphenyl)-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 11594688
4-(2-methoxyethylamino)-5-methyl-N-(3-pyridin-4-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 26276087
N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 46997789
N-(2-hydroxyethyl)-4-(2-methoxyethylamino)-5-methyl-N-propan-2-ylthieno[2,3-d]pyrimidine-6-carboxamide
CID 26279359
N-cyclopropyl-4-[2-(1H-indol-3-yl)ethylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 56854212
[5-methyl-4-(2-morpholin-4-ylethylamino)thieno[2,3-d]pyrimidin-6-yl]-piperidin-1-ylmethanone
CID 28953252
[4-[2-(dimethylamino)ethylamino]-5-methylthieno[2,3-d]pyrimidin-6-yl]-morpholin-4-ylmethanone
CID 42327099

Frequently Asked Questions

What is the IUPAC name of [4-(2-methoxyethylamino)-5-methylthieno[2,3-d]pyrimidin-6-yl]-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone?
The IUPAC name of [4-(2-methoxyethylamino)-5-methylthieno[2,3-d]pyrimidin-6-yl]-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone (CID 42430023) is [4-(2-methoxyethylamino)-5-methylthieno[2,3-d]pyrimidin-6-yl]-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone.
What is the SMILES notation for [4-(2-methoxyethylamino)-5-methylthieno[2,3-d]pyrimidin-6-yl]-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone?
The canonical SMILES for [4-(2-methoxyethylamino)-5-methylthieno[2,3-d]pyrimidin-6-yl]-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone is COCCNc1ncnc2sc(C(=O)N3CCc4c([nH]c5ccccc45)C3)c(C)c12.
What is the InChIKey of [4-(2-methoxyethylamino)-5-methylthieno[2,3-d]pyrimidin-6-yl]-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone?
The InChIKey is PJRLNFQMDOWJLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2S/c1-13-18-20(23-8-10-29-2)24-12-25-21(18)30-19(13)22(28)27-9-7-15-14-5-3-4-6-16(14)26-17(15)11-27/h3-6,12,26H,7-11H2,1-2H3,(H,23,24,25).
What are the key properties of [4-(2-methoxyethylamino)-5-methylthieno[2,3-d]pyrimidin-6-yl]-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone?
[4-(2-methoxyethylamino)-5-methylthieno[2,3-d]pyrimidin-6-yl]-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone has a molecular weight of 421.53 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methoxyethylamino)-5-methylthieno[2,3-d]pyrimidin-6-yl]-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone is sourced from PubChem (CID 42430023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).