2-[[(3R,4R)-3-aminooxan-4-yl]amino]-N-[6-(triazol-2-yl)-2-pyridinyl]thieno[3,2-d]pyrimidine-7-carboxamide

C19H19N9O2S — CID 71626815

IUPAC2-[[(3R,4R)-3-aminooxan-4-yl]amino]-N-[6-(triazol-2-yl)-2-pyridinyl]thieno[3,2-d]pyrimidine-7-carboxamide
SMILESN[C@H]1COCC[C@H]1Nc1ncc2scc(C(=O)Nc3cccc(-n4nccn4)n3)c2n1
InChIInChI=1S/C19H19N9O2S/c20-12-9-30-7-4-13(12)24-19-21-8-14-17(27-19)11(10-31-14)18(29)26-15-2-1-3-16(25-15)28-22-5-6-23-28/h1-3,5-6,8,10,12-13H,4,7,9,20H2,(H,21,24,27)(H,25,26,29)/t12-,13+/m0/s1
InChIKeyIFJBLMUGLMEIPV-QWHCGFSZSA-N
MW437.49 g/mol
LogP1.45
Rot. Bonds5

About 2-[[(3R,4R)-3-aminooxan-4-yl]amino]-N-[6-(triazol-2-yl)-2-pyridinyl]thieno[3,2-d]pyrimidine-7-carboxamide

2-[[(3R,4R)-3-aminooxan-4-yl]amino]-N-[6-(triazol-2-yl)-2-pyridinyl]thieno[3,2-d]pyrimidine-7-carboxamide (PubChem CID 71626815) has the molecular formula C19H19N9O2S and a molecular weight of 437.49 g/mol. Its IUPAC name is 2-[[(3R,4R)-3-aminooxan-4-yl]amino]-N-[6-(triazol-2-yl)-2-pyridinyl]thieno[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name2-[[(3R,4R)-3-aminooxan-4-yl]amino]-N-[6-(triazol-2-yl)-2-pyridinyl]thieno[3,2-d]pyrimidine-7-carboxamide
PubChem CID71626815
Molecular FormulaC19H19N9O2S
Molecular Weight437.49 g/mol
Exact Mass437.14
IUPAC Name2-[[(3R,4R)-3-aminooxan-4-yl]amino]-N-[6-(triazol-2-yl)-2-pyridinyl]thieno[3,2-d]pyrimidine-7-carboxamide
SMILESN[C@H]1COCC[C@H]1Nc1ncc2scc(C(=O)Nc3cccc(-n4nccn4)n3)c2n1
InChIInChI=1S/C19H19N9O2S/c20-12-9-30-7-4-13(12)24-19-21-8-14-17(27-19)11(10-31-14)18(29)26-15-2-1-3-16(25-15)28-22-5-6-23-28/h1-3,5-6,8,10,12-13H,4,7,9,20H2,(H,21,24,27)(H,25,26,29)/t12-,13+/m0/s1
InChIKeyIFJBLMUGLMEIPV-QWHCGFSZSA-N
XLogP1.45
TPSA145.76 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.49
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3R,4R)-3-aminooxan-4-yl]amino]-N-[6-(triazol-2-yl)-2-pyridinyl]thieno[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of 2-[[(3R,4R)-3-aminooxan-4-yl]amino]-N-[6-(triazol-2-yl)-2-pyridinyl]thieno[3,2-d]pyrimidine-7-carboxamide (CID 71626815) is 2-[[(3R,4R)-3-aminooxan-4-yl]amino]-N-[6-(triazol-2-yl)-2-pyridinyl]thieno[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 2-[[(3R,4R)-3-aminooxan-4-yl]amino]-N-[6-(triazol-2-yl)-2-pyridinyl]thieno[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for 2-[[(3R,4R)-3-aminooxan-4-yl]amino]-N-[6-(triazol-2-yl)-2-pyridinyl]thieno[3,2-d]pyrimidine-7-carboxamide is N[C@H]1COCC[C@H]1Nc1ncc2scc(C(=O)Nc3cccc(-n4nccn4)n3)c2n1.
What is the InChIKey of 2-[[(3R,4R)-3-aminooxan-4-yl]amino]-N-[6-(triazol-2-yl)-2-pyridinyl]thieno[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is IFJBLMUGLMEIPV-QWHCGFSZSA-N. The full InChI is InChI=1S/C19H19N9O2S/c20-12-9-30-7-4-13(12)24-19-21-8-14-17(27-19)11(10-31-14)18(29)26-15-2-1-3-16(25-15)28-22-5-6-23-28/h1-3,5-6,8,10,12-13H,4,7,9,20H2,(H,21,24,27)(H,25,26,29)/t12-,13+/m0/s1.
What are the key properties of 2-[[(3R,4R)-3-aminooxan-4-yl]amino]-N-[6-(triazol-2-yl)-2-pyridinyl]thieno[3,2-d]pyrimidine-7-carboxamide?
2-[[(3R,4R)-3-aminooxan-4-yl]amino]-N-[6-(triazol-2-yl)-2-pyridinyl]thieno[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 437.49 g/mol, XLogP of 1.45, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R,4R)-3-aminooxan-4-yl]amino]-N-[6-(triazol-2-yl)-2-pyridinyl]thieno[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 71626815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).