ethyl 4-[4-(adamantane-1-carbonyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

C25H32N4O3S — CID 55485333

IUPACethyl 4-[4-(adamantane-1-carbonyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncnc(N3CCN(C(=O)C45CC6CC(CC(C6)C4)C5)CC3)c2c1C
InChIInChI=1S/C25H32N4O3S/c1-3-32-23(30)20-15(2)19-21(26-14-27-22(19)33-20)28-4-6-29(7-5-28)24(31)25-11-16-8-17(12-25)10-18(9-16)13-25/h14,16-18H,3-13H2,1-2H3
InChIKeyBLSMKTHBAYJIHQ-UHFFFAOYSA-N
MW468.62 g/mol
LogP4.04
Rot. Bonds4

About ethyl 4-[4-(adamantane-1-carbonyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

ethyl 4-[4-(adamantane-1-carbonyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 55485333) has the molecular formula C25H32N4O3S and a molecular weight of 468.62 g/mol. Its IUPAC name is ethyl 4-[4-(adamantane-1-carbonyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(adamantane-1-carbonyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID55485333
Molecular FormulaC25H32N4O3S
Molecular Weight468.62 g/mol
Exact Mass468.22
IUPAC Nameethyl 4-[4-(adamantane-1-carbonyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncnc(N3CCN(C(=O)C45CC6CC(CC(C6)C4)C5)CC3)c2c1C
InChIInChI=1S/C25H32N4O3S/c1-3-32-23(30)20-15(2)19-21(26-14-27-22(19)33-20)28-4-6-29(7-5-28)24(31)25-11-16-8-17(12-25)10-18(9-16)13-25/h14,16-18H,3-13H2,1-2H3
InChIKeyBLSMKTHBAYJIHQ-UHFFFAOYSA-N
XLogP4.04
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.62
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(adamantane-1-carbonyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 4-[4-(adamantane-1-carbonyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (CID 55485333) is ethyl 4-[4-(adamantane-1-carbonyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 4-[4-(adamantane-1-carbonyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 4-[4-(adamantane-1-carbonyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2ncnc(N3CCN(C(=O)C45CC6CC(CC(C6)C4)C5)CC3)c2c1C.
What is the InChIKey of ethyl 4-[4-(adamantane-1-carbonyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is BLSMKTHBAYJIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O3S/c1-3-32-23(30)20-15(2)19-21(26-14-27-22(19)33-20)28-4-6-29(7-5-28)24(31)25-11-16-8-17(12-25)10-18(9-16)13-25/h14,16-18H,3-13H2,1-2H3.
What are the key properties of ethyl 4-[4-(adamantane-1-carbonyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 4-[4-(adamantane-1-carbonyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 468.62 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(adamantane-1-carbonyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 55485333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).