6-methyl-2-[[(1S)-1-pyridin-3-ylethyl]amino]-N-(pyridin-2-ylmethyl)thieno[3,2-d]pyrimidine-4-carboxamide

C21H20N6OS — CID 150752857

IUPAC6-methyl-2-[[(1S)-1-pyridin-3-ylethyl]amino]-N-(pyridin-2-ylmethyl)thieno[3,2-d]pyrimidine-4-carboxamide
SMILESCc1cc2nc(N[C@@H](C)c3cccnc3)nc(C(=O)NCc3ccccn3)c2s1
InChIInChI=1S/C21H20N6OS/c1-13-10-17-19(29-13)18(20(28)24-12-16-7-3-4-9-23-16)27-21(26-17)25-14(2)15-6-5-8-22-11-15/h3-11,14H,12H2,1-2H3,(H,24,28)(H,25,26,27)/t14-/m0/s1
InChIKeyJWFXEJTXXSQUCX-AWEZNQCLSA-N
MW404.50 g/mol
LogP3.89
Rot. Bonds6

About 6-methyl-2-[[(1S)-1-pyridin-3-ylethyl]amino]-N-(pyridin-2-ylmethyl)thieno[3,2-d]pyrimidine-4-carboxamide

6-methyl-2-[[(1S)-1-pyridin-3-ylethyl]amino]-N-(pyridin-2-ylmethyl)thieno[3,2-d]pyrimidine-4-carboxamide (PubChem CID 150752857) has the molecular formula C21H20N6OS and a molecular weight of 404.50 g/mol. Its IUPAC name is 6-methyl-2-[[(1S)-1-pyridin-3-ylethyl]amino]-N-(pyridin-2-ylmethyl)thieno[3,2-d]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-methyl-2-[[(1S)-1-pyridin-3-ylethyl]amino]-N-(pyridin-2-ylmethyl)thieno[3,2-d]pyrimidine-4-carboxamide
PubChem CID150752857
Molecular FormulaC21H20N6OS
Molecular Weight404.50 g/mol
Exact Mass404.14
IUPAC Name6-methyl-2-[[(1S)-1-pyridin-3-ylethyl]amino]-N-(pyridin-2-ylmethyl)thieno[3,2-d]pyrimidine-4-carboxamide
SMILESCc1cc2nc(N[C@@H](C)c3cccnc3)nc(C(=O)NCc3ccccn3)c2s1
InChIInChI=1S/C21H20N6OS/c1-13-10-17-19(29-13)18(20(28)24-12-16-7-3-4-9-23-16)27-21(26-17)25-14(2)15-6-5-8-22-11-15/h3-11,14H,12H2,1-2H3,(H,24,28)(H,25,26,27)/t14-/m0/s1
InChIKeyJWFXEJTXXSQUCX-AWEZNQCLSA-N
XLogP3.89
TPSA92.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[[(1S)-1-pyridin-3-ylethyl]amino]-N-(pyridin-2-ylmethyl)thieno[3,2-d]pyrimidine-4-carboxamide?
The IUPAC name of 6-methyl-2-[[(1S)-1-pyridin-3-ylethyl]amino]-N-(pyridin-2-ylmethyl)thieno[3,2-d]pyrimidine-4-carboxamide (CID 150752857) is 6-methyl-2-[[(1S)-1-pyridin-3-ylethyl]amino]-N-(pyridin-2-ylmethyl)thieno[3,2-d]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-methyl-2-[[(1S)-1-pyridin-3-ylethyl]amino]-N-(pyridin-2-ylmethyl)thieno[3,2-d]pyrimidine-4-carboxamide?
The canonical SMILES for 6-methyl-2-[[(1S)-1-pyridin-3-ylethyl]amino]-N-(pyridin-2-ylmethyl)thieno[3,2-d]pyrimidine-4-carboxamide is Cc1cc2nc(N[C@@H](C)c3cccnc3)nc(C(=O)NCc3ccccn3)c2s1.
What is the InChIKey of 6-methyl-2-[[(1S)-1-pyridin-3-ylethyl]amino]-N-(pyridin-2-ylmethyl)thieno[3,2-d]pyrimidine-4-carboxamide?
The InChIKey is JWFXEJTXXSQUCX-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H20N6OS/c1-13-10-17-19(29-13)18(20(28)24-12-16-7-3-4-9-23-16)27-21(26-17)25-14(2)15-6-5-8-22-11-15/h3-11,14H,12H2,1-2H3,(H,24,28)(H,25,26,27)/t14-/m0/s1.
What are the key properties of 6-methyl-2-[[(1S)-1-pyridin-3-ylethyl]amino]-N-(pyridin-2-ylmethyl)thieno[3,2-d]pyrimidine-4-carboxamide?
6-methyl-2-[[(1S)-1-pyridin-3-ylethyl]amino]-N-(pyridin-2-ylmethyl)thieno[3,2-d]pyrimidine-4-carboxamide has a molecular weight of 404.50 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[[(1S)-1-pyridin-3-ylethyl]amino]-N-(pyridin-2-ylmethyl)thieno[3,2-d]pyrimidine-4-carboxamide is sourced from PubChem (CID 150752857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).