4-[[2-(1H-indol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-N-(2-methoxyethyl)-N-methylpiperazine-1-carboxamide

C28H35N7O3S — CID 11497652

IUPAC4-[[2-(1H-indol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-N-(2-methoxyethyl)-N-methylpiperazine-1-carboxamide
SMILESCOCCN(C)C(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ccc45)nc(N4CCOCC4)c3s2)CC1
InChIInChI=1S/C28H35N7O3S/c1-32(12-15-37-2)28(36)35-10-8-33(9-11-35)19-20-18-24-25(39-20)27(34-13-16-38-17-14-34)31-26(30-24)22-4-3-5-23-21(22)6-7-29-23/h3-7,18,29H,8-17,19H2,1-2H3
InChIKeyJNPKIQBNZNTQNH-UHFFFAOYSA-N
MW549.70 g/mol
LogP3.49
Rot. Bonds7

About 4-[[2-(1H-indol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-N-(2-methoxyethyl)-N-methylpiperazine-1-carboxamide

4-[[2-(1H-indol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-N-(2-methoxyethyl)-N-methylpiperazine-1-carboxamide (PubChem CID 11497652) has the molecular formula C28H35N7O3S and a molecular weight of 549.70 g/mol. Its IUPAC name is 4-[[2-(1H-indol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-N-(2-methoxyethyl)-N-methylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[[2-(1H-indol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-N-(2-methoxyethyl)-N-methylpiperazine-1-carboxamide
PubChem CID11497652
Molecular FormulaC28H35N7O3S
Molecular Weight549.70 g/mol
Exact Mass549.25
IUPAC Name4-[[2-(1H-indol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-N-(2-methoxyethyl)-N-methylpiperazine-1-carboxamide
SMILESCOCCN(C)C(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ccc45)nc(N4CCOCC4)c3s2)CC1
InChIInChI=1S/C28H35N7O3S/c1-32(12-15-37-2)28(36)35-10-8-33(9-11-35)19-20-18-24-25(39-20)27(34-13-16-38-17-14-34)31-26(30-24)22-4-3-5-23-21(22)6-7-29-23/h3-7,18,29H,8-17,19H2,1-2H3
InChIKeyJNPKIQBNZNTQNH-UHFFFAOYSA-N
XLogP3.49
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.70
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[[2-(1H-indol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-N-(2-methoxyethyl)-N-methylpiperazine-1-carboxamide with MolForge

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Related Compounds

4-[2-(1H-indol-4-yl)-6-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine
CID 59151321
3-[4-[[2-(1H-indol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]propan-1-ol
CID 59151270
4-[2-(1H-indol-4-yl)-6-[[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine
CID 24936351
1-[1-[[2-(1H-indol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]-1,3-dimethylurea
CID 155523124
N-[1-[[2-(1H-indol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]-N-methylmethanesulfonamide
CID 155568452
1-(2-hydroxyethyl)-4-[[2-(1H-indol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-2-one
CID 24938258
N-(dimethylsulfamoyl)-1-[2-(1H-indol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-N-methylmethanamine
CID 67189129
4-[6-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-(1H-indol-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine
CID 58117040
4-[2-(6-methoxy-1H-indol-4-yl)-6-[(4-methylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine
CID 24938257
1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-methylhept-5-ene-1,4-dione
CID 58441401
1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hept-5-ene-1,4-dione
CID 67054510
[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-(2-methoxyethyl)amino]methanesulfinic acid
CID 67188694

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(1H-indol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-N-(2-methoxyethyl)-N-methylpiperazine-1-carboxamide?
The IUPAC name of 4-[[2-(1H-indol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-N-(2-methoxyethyl)-N-methylpiperazine-1-carboxamide (CID 11497652) is 4-[[2-(1H-indol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-N-(2-methoxyethyl)-N-methylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[[2-(1H-indol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-N-(2-methoxyethyl)-N-methylpiperazine-1-carboxamide?
The canonical SMILES for 4-[[2-(1H-indol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-N-(2-methoxyethyl)-N-methylpiperazine-1-carboxamide is COCCN(C)C(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ccc45)nc(N4CCOCC4)c3s2)CC1.
What is the InChIKey of 4-[[2-(1H-indol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-N-(2-methoxyethyl)-N-methylpiperazine-1-carboxamide?
The InChIKey is JNPKIQBNZNTQNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O3S/c1-32(12-15-37-2)28(36)35-10-8-33(9-11-35)19-20-18-24-25(39-20)27(34-13-16-38-17-14-34)31-26(30-24)22-4-3-5-23-21(22)6-7-29-23/h3-7,18,29H,8-17,19H2,1-2H3.
What are the key properties of 4-[[2-(1H-indol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-N-(2-methoxyethyl)-N-methylpiperazine-1-carboxamide?
4-[[2-(1H-indol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-N-(2-methoxyethyl)-N-methylpiperazine-1-carboxamide has a molecular weight of 549.70 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(1H-indol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-N-(2-methoxyethyl)-N-methylpiperazine-1-carboxamide is sourced from PubChem (CID 11497652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).