[2-(dimethylamino)-2-oxoethyl] 2-[[2-[3-(1H-indazol-4-yl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate

C29H34N8O5S — CID 70896068

IUPAC[2-(dimethylamino)-2-oxoethyl] 2-[[2-[3-(1H-indazol-4-yl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate
SMILESCc1nc(NCCCc2cccc3[nH]ncc23)nc(C)c1C(=O)NC(CNC(=O)c1cccs1)C(=O)OCC(=O)N(C)C
InChIInChI=1S/C29H34N8O5S/c1-17-25(18(2)34-29(33-17)30-12-6-9-19-8-5-10-21-20(19)14-32-36-21)27(40)35-22(28(41)42-16-24(38)37(3)4)15-31-26(39)23-11-7-13-43-23/h5,7-8,10-11,13-14,22H,6,9,12,15-16H2,1-4H3,(H,31,39)(H,32,36)(H,35,40)(H,30,33,34)
InChIKeyFXBGPZGXNLBBQB-UHFFFAOYSA-N
MW606.71 g/mol
LogP2.24
Rot. Bonds13

About [2-(dimethylamino)-2-oxoethyl] 2-[[2-[3-(1H-indazol-4-yl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate

[2-(dimethylamino)-2-oxoethyl] 2-[[2-[3-(1H-indazol-4-yl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate (PubChem CID 70896068) has the molecular formula C29H34N8O5S and a molecular weight of 606.71 g/mol. Its IUPAC name is [2-(dimethylamino)-2-oxoethyl] 2-[[2-[3-(1H-indazol-4-yl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate.

Molecular Properties

Compound Name[2-(dimethylamino)-2-oxoethyl] 2-[[2-[3-(1H-indazol-4-yl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate
PubChem CID70896068
Molecular FormulaC29H34N8O5S
Molecular Weight606.71 g/mol
Exact Mass606.24
IUPAC Name[2-(dimethylamino)-2-oxoethyl] 2-[[2-[3-(1H-indazol-4-yl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate
SMILESCc1nc(NCCCc2cccc3[nH]ncc23)nc(C)c1C(=O)NC(CNC(=O)c1cccs1)C(=O)OCC(=O)N(C)C
InChIInChI=1S/C29H34N8O5S/c1-17-25(18(2)34-29(33-17)30-12-6-9-19-8-5-10-21-20(19)14-32-36-21)27(40)35-22(28(41)42-16-24(38)37(3)4)15-31-26(39)23-11-7-13-43-23/h5,7-8,10-11,13-14,22H,6,9,12,15-16H2,1-4H3,(H,31,39)(H,32,36)(H,35,40)(H,30,33,34)
InChIKeyFXBGPZGXNLBBQB-UHFFFAOYSA-N
XLogP2.24
TPSA171.30 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.71
LogP ≤ 52.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)-2-oxoethyl] 2-[[2-[3-(1H-indazol-4-yl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate?
The IUPAC name of [2-(dimethylamino)-2-oxoethyl] 2-[[2-[3-(1H-indazol-4-yl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate (CID 70896068) is [2-(dimethylamino)-2-oxoethyl] 2-[[2-[3-(1H-indazol-4-yl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate.
What is the SMILES notation for [2-(dimethylamino)-2-oxoethyl] 2-[[2-[3-(1H-indazol-4-yl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate?
The canonical SMILES for [2-(dimethylamino)-2-oxoethyl] 2-[[2-[3-(1H-indazol-4-yl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate is Cc1nc(NCCCc2cccc3[nH]ncc23)nc(C)c1C(=O)NC(CNC(=O)c1cccs1)C(=O)OCC(=O)N(C)C.
What is the InChIKey of [2-(dimethylamino)-2-oxoethyl] 2-[[2-[3-(1H-indazol-4-yl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate?
The InChIKey is FXBGPZGXNLBBQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N8O5S/c1-17-25(18(2)34-29(33-17)30-12-6-9-19-8-5-10-21-20(19)14-32-36-21)27(40)35-22(28(41)42-16-24(38)37(3)4)15-31-26(39)23-11-7-13-43-23/h5,7-8,10-11,13-14,22H,6,9,12,15-16H2,1-4H3,(H,31,39)(H,32,36)(H,35,40)(H,30,33,34).
What are the key properties of [2-(dimethylamino)-2-oxoethyl] 2-[[2-[3-(1H-indazol-4-yl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate?
[2-(dimethylamino)-2-oxoethyl] 2-[[2-[3-(1H-indazol-4-yl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate has a molecular weight of 606.71 g/mol, XLogP of 2.24, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylamino)-2-oxoethyl] 2-[[2-[3-(1H-indazol-4-yl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate is sourced from PubChem (CID 70896068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).