ethyl 2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylate

C16H17N5O2S — CID 146427461

IUPACethyl 2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylate
SMILESCCOC(=O)c1nc(N[C@@H](C)c2cccnc2)nc2nc(C)sc12
InChIInChI=1S/C16H17N5O2S/c1-4-23-15(22)12-13-14(19-10(3)24-13)21-16(20-12)18-9(2)11-6-5-7-17-8-11/h5-9H,4H2,1-3H3,(H,18,20,21)/t9-/m0/s1
InChIKeyFDNGHOYCFOYWRH-VIFPVBQESA-N
MW343.41 g/mol
LogP3.14
Rot. Bonds5

About ethyl 2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylate

ethyl 2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylate (PubChem CID 146427461) has the molecular formula C16H17N5O2S and a molecular weight of 343.41 g/mol. Its IUPAC name is ethyl 2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylate
PubChem CID146427461
Molecular FormulaC16H17N5O2S
Molecular Weight343.41 g/mol
Exact Mass343.11
IUPAC Nameethyl 2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylate
SMILESCCOC(=O)c1nc(N[C@@H](C)c2cccnc2)nc2nc(C)sc12
InChIInChI=1S/C16H17N5O2S/c1-4-23-15(22)12-13-14(19-10(3)24-13)21-16(20-12)18-9(2)11-6-5-7-17-8-11/h5-9H,4H2,1-3H3,(H,18,20,21)/t9-/m0/s1
InChIKeyFDNGHOYCFOYWRH-VIFPVBQESA-N
XLogP3.14
TPSA89.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylate?
The IUPAC name of ethyl 2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylate (CID 146427461) is ethyl 2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylate.
What is the SMILES notation for ethyl 2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylate?
The canonical SMILES for ethyl 2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylate is CCOC(=O)c1nc(N[C@@H](C)c2cccnc2)nc2nc(C)sc12.
What is the InChIKey of ethyl 2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylate?
The InChIKey is FDNGHOYCFOYWRH-VIFPVBQESA-N. The full InChI is InChI=1S/C16H17N5O2S/c1-4-23-15(22)12-13-14(19-10(3)24-13)21-16(20-12)18-9(2)11-6-5-7-17-8-11/h5-9H,4H2,1-3H3,(H,18,20,21)/t9-/m0/s1.
What are the key properties of ethyl 2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylate?
ethyl 2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylate has a molecular weight of 343.41 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 146427461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).