N-butyl-4-[2-(1H-indol-3-yl)ethylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

C22H25N5OS — CID 42237008

IUPACN-butyl-4-[2-(1H-indol-3-yl)ethylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCCCCNC(=O)c1sc2ncnc(NCCc3c[nH]c4ccccc34)c2c1C
InChIInChI=1S/C22H25N5OS/c1-3-4-10-24-21(28)19-14(2)18-20(26-13-27-22(18)29-19)23-11-9-15-12-25-17-8-6-5-7-16(15)17/h5-8,12-13,25H,3-4,9-11H2,1-2H3,(H,24,28)(H,23,26,27)
InChIKeyBTNVXRSKGAEESK-UHFFFAOYSA-N
MW407.54 g/mol
LogP4.67
Rot. Bonds8

About N-butyl-4-[2-(1H-indol-3-yl)ethylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

N-butyl-4-[2-(1H-indol-3-yl)ethylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 42237008) has the molecular formula C22H25N5OS and a molecular weight of 407.54 g/mol. Its IUPAC name is N-butyl-4-[2-(1H-indol-3-yl)ethylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-butyl-4-[2-(1H-indol-3-yl)ethylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID42237008
Molecular FormulaC22H25N5OS
Molecular Weight407.54 g/mol
Exact Mass407.18
IUPAC NameN-butyl-4-[2-(1H-indol-3-yl)ethylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCCCCNC(=O)c1sc2ncnc(NCCc3c[nH]c4ccccc34)c2c1C
InChIInChI=1S/C22H25N5OS/c1-3-4-10-24-21(28)19-14(2)18-20(26-13-27-22(18)29-19)23-11-9-15-12-25-17-8-6-5-7-16(15)17/h5-8,12-13,25H,3-4,9-11H2,1-2H3,(H,24,28)(H,23,26,27)
InChIKeyBTNVXRSKGAEESK-UHFFFAOYSA-N
XLogP4.67
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-butyl-4-[2-(1H-indol-3-yl)ethylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-cyclopropyl-4-[2-(1H-indol-3-yl)ethylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 56854212
4-[2-(1H-indol-3-yl)ethylamino]-N-(1-methoxybutan-2-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 45194217
N-[2-(1H-indol-3-yl)ethyl]-3-methyl-1-benzothiophene-2-carboxamide
CID 27645794
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-[2-(1H-indol-3-yl)ethyl]benzamide
CID 34665391
N-[2-(1H-indol-3-yl)ethyl]-2-methyl-1,3-thiazole-5-carboxamide
CID 110853376
5-[2-(1H-indol-3-yl)ethylamino]-N-pentylpyridine-3-carboxamide
CID 109237687
ethyl 5-methyl-4-(2-phenylethylamino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 733147
2-N-[2-(1H-indol-3-yl)ethyl]-4-N-pentylpyridine-2,4-dicarboxamide
CID 109088487
N-(2-hydroxybutyl)-5-methyl-4-(2-pyridin-2-ylethylamino)thieno[2,3-d]pyrimidine-6-carboxamide
CID 45185176
4-(ethylamino)-5-methyl-N-(2-pyridin-4-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 26340424
N-[3-(1H-indol-3-yl)propyl]pyrimidine-5-carboxamide
CID 167952935
N-[2-(1H-indol-3-yl)ethyl]-4-methyl-2-(2-phenylethylamino)-1,3-thiazole-5-carboxamide
CID 9453799

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-[2-(1H-indol-3-yl)ethylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-butyl-4-[2-(1H-indol-3-yl)ethylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide (CID 42237008) is N-butyl-4-[2-(1H-indol-3-yl)ethylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-butyl-4-[2-(1H-indol-3-yl)ethylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-butyl-4-[2-(1H-indol-3-yl)ethylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide is CCCCNC(=O)c1sc2ncnc(NCCc3c[nH]c4ccccc34)c2c1C.
What is the InChIKey of N-butyl-4-[2-(1H-indol-3-yl)ethylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is BTNVXRSKGAEESK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5OS/c1-3-4-10-24-21(28)19-14(2)18-20(26-13-27-22(18)29-19)23-11-9-15-12-25-17-8-6-5-7-16(15)17/h5-8,12-13,25H,3-4,9-11H2,1-2H3,(H,24,28)(H,23,26,27).
What are the key properties of N-butyl-4-[2-(1H-indol-3-yl)ethylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
N-butyl-4-[2-(1H-indol-3-yl)ethylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 407.54 g/mol, XLogP of 4.67, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-[2-(1H-indol-3-yl)ethylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 42237008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).