ethyl 5-methyl-4-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate

C22H29N5O3S — CID 30890537

IUPACethyl 5-methyl-4-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(CN3CCCCC3)nc(N(C)Cc3cc(C)on3)c2c1C
InChIInChI=1S/C22H29N5O3S/c1-5-29-22(28)19-15(3)18-20(26(4)12-16-11-14(2)30-25-16)23-17(24-21(18)31-19)13-27-9-7-6-8-10-27/h11H,5-10,12-13H2,1-4H3
InChIKeyPEEBEFYPFDEBBV-UHFFFAOYSA-N
MW443.57 g/mol
LogP4.10
Rot. Bonds7

About ethyl 5-methyl-4-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate

ethyl 5-methyl-4-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 30890537) has the molecular formula C22H29N5O3S and a molecular weight of 443.57 g/mol. Its IUPAC name is ethyl 5-methyl-4-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-4-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID30890537
Molecular FormulaC22H29N5O3S
Molecular Weight443.57 g/mol
Exact Mass443.20
IUPAC Nameethyl 5-methyl-4-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(CN3CCCCC3)nc(N(C)Cc3cc(C)on3)c2c1C
InChIInChI=1S/C22H29N5O3S/c1-5-29-22(28)19-15(3)18-20(26(4)12-16-11-14(2)30-25-16)23-17(24-21(18)31-19)13-27-9-7-6-8-10-27/h11H,5-10,12-13H2,1-4H3
InChIKeyPEEBEFYPFDEBBV-UHFFFAOYSA-N
XLogP4.10
TPSA84.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-4-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 5-methyl-4-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate (CID 30890537) is ethyl 5-methyl-4-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 5-methyl-4-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 5-methyl-4-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(CN3CCCCC3)nc(N(C)Cc3cc(C)on3)c2c1C.
What is the InChIKey of ethyl 5-methyl-4-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is PEEBEFYPFDEBBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3S/c1-5-29-22(28)19-15(3)18-20(26(4)12-16-11-14(2)30-25-16)23-17(24-21(18)31-19)13-27-9-7-6-8-10-27/h11H,5-10,12-13H2,1-4H3.
What are the key properties of ethyl 5-methyl-4-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 5-methyl-4-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 443.57 g/mol, XLogP of 4.10, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-4-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 30890537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).