1-N,1-N-diethyl-3-N-(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)butane-1,3-diamine;ethane;4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-2-one

C42H48N10OS2 — CID 145341892

IUPAC1-N,1-N-diethyl-3-N-(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)butane-1,3-diamine;ethane;4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-2-one
SMILESCC.CCN(CC)CCC(C)Nc1nc(-c2ccccn2)nc2sccc12.O=C1CN(c2nc(-c3ccccn3)nc3scc(-c4ccccc4)c23)CCN1
InChIInChI=1S/C21H17N5OS.C19H25N5S.C2H6/c27-17-12-26(11-10-23-17)20-18-15(14-6-2-1-3-7-14)13-28-21(18)25-19(24-20)16-8-4-5-9-22-16;1-4-24(5-2)12-9-14(3)21-17-15-10-13-25-19(15)23-18(22-17)16-8-6-7-11-20-16;1-2/h1-9,13H,10-12H2,(H,23,27);6-8,10-11,13-14H,4-5,9,12H2,1-3H3,(H,21,22,23);1-2H3
InChIKeyIMIPWWKZUBLXSP-UHFFFAOYSA-N
MW773.05 g/mol
LogP8.67
Rot. Bonds11

About 1-N,1-N-diethyl-3-N-(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)butane-1,3-diamine;ethane;4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-2-one

1-N,1-N-diethyl-3-N-(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)butane-1,3-diamine;ethane;4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-2-one (PubChem CID 145341892) has the molecular formula C42H48N10OS2 and a molecular weight of 773.05 g/mol. Its IUPAC name is 1-N,1-N-diethyl-3-N-(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)butane-1,3-diamine;ethane;4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-2-one.

Molecular Properties

Compound Name1-N,1-N-diethyl-3-N-(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)butane-1,3-diamine;ethane;4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-2-one
PubChem CID145341892
Molecular FormulaC42H48N10OS2
Molecular Weight773.05 g/mol
Exact Mass772.35
IUPAC Name1-N,1-N-diethyl-3-N-(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)butane-1,3-diamine;ethane;4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-2-one
SMILESCC.CCN(CC)CCC(C)Nc1nc(-c2ccccn2)nc2sccc12.O=C1CN(c2nc(-c3ccccn3)nc3scc(-c4ccccc4)c23)CCN1
InChIInChI=1S/C21H17N5OS.C19H25N5S.C2H6/c27-17-12-26(11-10-23-17)20-18-15(14-6-2-1-3-7-14)13-28-21(18)25-19(24-20)16-8-4-5-9-22-16;1-4-24(5-2)12-9-14(3)21-17-15-10-13-25-19(15)23-18(22-17)16-8-6-7-11-20-16;1-2/h1-9,13H,10-12H2,(H,23,27);6-8,10-11,13-14H,4-5,9,12H2,1-3H3,(H,21,22,23);1-2H3
InChIKeyIMIPWWKZUBLXSP-UHFFFAOYSA-N
XLogP8.67
TPSA124.95 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500773.05
LogP ≤ 58.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 1-N,1-N-diethyl-3-N-(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)butane-1,3-diamine;ethane;4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-2-one with MolForge

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Launch Full Analysis

Related Compounds

3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-thieno[2,3-d]pyrimidin-4-ylpyrazine-2-carboxamide
CID 118875852
N-Methyl-2-{[5-phenyl-2-(pyridin-2-YL)thieno[2,3-D]pyrimidin-4-YL]amino}acetamide
CID 17404784
2-[4-(7-Methyl-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-phenylacetamide
CID 16618023
N-(pyridin-2-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-amine
CID 944383
N-[5-[2-(4-piperidin-1-ylpiperidin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-pyridinyl]acetamide
CID 45482727
4-[4-[1-[5-[2-[(Dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]piperazin-2-one
CID 146197277
2S9KS24Syb
CID 70811211
4-(2-Thiophen-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-2-one
CID 2311761
4-(5-Phenyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-2-one
CID 2504318
N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-thiophen-2-ylacetamide
CID 26742366
5-[4-[[(3S)-1-propanoylpyrrolidin-3-yl]amino]thieno[2,3-d]pyrimidin-6-yl]pyridine-2-carbonitrile
CID 168293936
N-Cyclopropyl-5-phenyl-2-(2-pyridinyl)thieno[2,3-d]pyrimidin-4-amine
CID 4781438

Frequently Asked Questions

What is the IUPAC name of 1-N,1-N-diethyl-3-N-(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)butane-1,3-diamine;ethane;4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-2-one?
The IUPAC name of 1-N,1-N-diethyl-3-N-(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)butane-1,3-diamine;ethane;4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-2-one (CID 145341892) is 1-N,1-N-diethyl-3-N-(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)butane-1,3-diamine;ethane;4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-2-one.
What is the SMILES notation for 1-N,1-N-diethyl-3-N-(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)butane-1,3-diamine;ethane;4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-2-one?
The canonical SMILES for 1-N,1-N-diethyl-3-N-(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)butane-1,3-diamine;ethane;4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-2-one is CC.CCN(CC)CCC(C)Nc1nc(-c2ccccn2)nc2sccc12.O=C1CN(c2nc(-c3ccccn3)nc3scc(-c4ccccc4)c23)CCN1.
What is the InChIKey of 1-N,1-N-diethyl-3-N-(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)butane-1,3-diamine;ethane;4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-2-one?
The InChIKey is IMIPWWKZUBLXSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5OS.C19H25N5S.C2H6/c27-17-12-26(11-10-23-17)20-18-15(14-6-2-1-3-7-14)13-28-21(18)25-19(24-20)16-8-4-5-9-22-16;1-4-24(5-2)12-9-14(3)21-17-15-10-13-25-19(15)23-18(22-17)16-8-6-7-11-20-16;1-2/h1-9,13H,10-12H2,(H,23,27);6-8,10-11,13-14H,4-5,9,12H2,1-3H3,(H,21,22,23);1-2H3.
What are the key properties of 1-N,1-N-diethyl-3-N-(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)butane-1,3-diamine;ethane;4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-2-one?
1-N,1-N-diethyl-3-N-(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)butane-1,3-diamine;ethane;4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-2-one has a molecular weight of 773.05 g/mol, XLogP of 8.67, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N-diethyl-3-N-(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)butane-1,3-diamine;ethane;4-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperazin-2-one is sourced from PubChem (CID 145341892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).