ethyl 2-[[7-benzyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C30H39N7O4S — CID 21051814

IUPACethyl 2-[[7-benzyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2nc3c(c(N4CCN(C(=O)OC(C)(C)C)CC4)n2)CCN(Cc2ccccc2)C3)nc1C
InChIInChI=1S/C30H39N7O4S/c1-6-40-26(38)24-20(2)31-28(42-24)34-27-32-23-19-35(18-21-10-8-7-9-11-21)13-12-22(23)25(33-27)36-14-16-37(17-15-36)29(39)41-30(3,4)5/h7-11H,6,12-19H2,1-5H3,(H,31,32,33,34)
InChIKeyGHGVZYSJKKAFCW-UHFFFAOYSA-N
MW593.75 g/mol
LogP4.78
Rot. Bonds7

About ethyl 2-[[7-benzyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[[7-benzyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 21051814) has the molecular formula C30H39N7O4S and a molecular weight of 593.75 g/mol. Its IUPAC name is ethyl 2-[[7-benzyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[7-benzyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID21051814
Molecular FormulaC30H39N7O4S
Molecular Weight593.75 g/mol
Exact Mass593.28
IUPAC Nameethyl 2-[[7-benzyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2nc3c(c(N4CCN(C(=O)OC(C)(C)C)CC4)n2)CCN(Cc2ccccc2)C3)nc1C
InChIInChI=1S/C30H39N7O4S/c1-6-40-26(38)24-20(2)31-28(42-24)34-27-32-23-19-35(18-21-10-8-7-9-11-21)13-12-22(23)25(33-27)36-14-16-37(17-15-36)29(39)41-30(3,4)5/h7-11H,6,12-19H2,1-5H3,(H,31,32,33,34)
InChIKeyGHGVZYSJKKAFCW-UHFFFAOYSA-N
XLogP4.78
TPSA113.02 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.75
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze ethyl 2-[[7-benzyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[7-benzyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[[7-benzyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 21051814) is ethyl 2-[[7-benzyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[7-benzyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[7-benzyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(Nc2nc3c(c(N4CCN(C(=O)OC(C)(C)C)CC4)n2)CCN(Cc2ccccc2)C3)nc1C.
What is the InChIKey of ethyl 2-[[7-benzyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is GHGVZYSJKKAFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N7O4S/c1-6-40-26(38)24-20(2)31-28(42-24)34-27-32-23-19-35(18-21-10-8-7-9-11-21)13-12-22(23)25(33-27)36-14-16-37(17-15-36)29(39)41-30(3,4)5/h7-11H,6,12-19H2,1-5H3,(H,31,32,33,34).
What are the key properties of ethyl 2-[[7-benzyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[[7-benzyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 593.75 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[7-benzyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 21051814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).