2-[[(3R,4R)-3-aminooxan-4-yl]amino]-N-naphthalen-2-ylthieno[3,2-d]pyrimidine-7-carboxamide

C22H21N5O2S — CID 71626964

IUPAC2-[[(3R,4R)-3-aminooxan-4-yl]amino]-N-naphthalen-2-ylthieno[3,2-d]pyrimidine-7-carboxamide
SMILESN[C@H]1COCC[C@H]1Nc1ncc2scc(C(=O)Nc3ccc4ccccc4c3)c2n1
InChIInChI=1S/C22H21N5O2S/c23-17-11-29-8-7-18(17)26-22-24-10-19-20(27-22)16(12-30-19)21(28)25-15-6-5-13-3-1-2-4-14(13)9-15/h1-6,9-10,12,17-18H,7-8,11,23H2,(H,25,28)(H,24,26,27)/t17-,18+/m0/s1
InChIKeyXXSGIVWGYKQIOW-ZWKOTPCHSA-N
MW419.51 g/mol
LogP3.62
Rot. Bonds4

About 2-[[(3R,4R)-3-aminooxan-4-yl]amino]-N-naphthalen-2-ylthieno[3,2-d]pyrimidine-7-carboxamide

2-[[(3R,4R)-3-aminooxan-4-yl]amino]-N-naphthalen-2-ylthieno[3,2-d]pyrimidine-7-carboxamide (PubChem CID 71626964) has the molecular formula C22H21N5O2S and a molecular weight of 419.51 g/mol. Its IUPAC name is 2-[[(3R,4R)-3-aminooxan-4-yl]amino]-N-naphthalen-2-ylthieno[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name2-[[(3R,4R)-3-aminooxan-4-yl]amino]-N-naphthalen-2-ylthieno[3,2-d]pyrimidine-7-carboxamide
PubChem CID71626964
Molecular FormulaC22H21N5O2S
Molecular Weight419.51 g/mol
Exact Mass419.14
IUPAC Name2-[[(3R,4R)-3-aminooxan-4-yl]amino]-N-naphthalen-2-ylthieno[3,2-d]pyrimidine-7-carboxamide
SMILESN[C@H]1COCC[C@H]1Nc1ncc2scc(C(=O)Nc3ccc4ccccc4c3)c2n1
InChIInChI=1S/C22H21N5O2S/c23-17-11-29-8-7-18(17)26-22-24-10-19-20(27-22)16(12-30-19)21(28)25-15-6-5-13-3-1-2-4-14(13)9-15/h1-6,9-10,12,17-18H,7-8,11,23H2,(H,25,28)(H,24,26,27)/t17-,18+/m0/s1
InChIKeyXXSGIVWGYKQIOW-ZWKOTPCHSA-N
XLogP3.62
TPSA102.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3R,4R)-3-aminooxan-4-yl]amino]-N-naphthalen-2-ylthieno[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of 2-[[(3R,4R)-3-aminooxan-4-yl]amino]-N-naphthalen-2-ylthieno[3,2-d]pyrimidine-7-carboxamide (CID 71626964) is 2-[[(3R,4R)-3-aminooxan-4-yl]amino]-N-naphthalen-2-ylthieno[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 2-[[(3R,4R)-3-aminooxan-4-yl]amino]-N-naphthalen-2-ylthieno[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for 2-[[(3R,4R)-3-aminooxan-4-yl]amino]-N-naphthalen-2-ylthieno[3,2-d]pyrimidine-7-carboxamide is N[C@H]1COCC[C@H]1Nc1ncc2scc(C(=O)Nc3ccc4ccccc4c3)c2n1.
What is the InChIKey of 2-[[(3R,4R)-3-aminooxan-4-yl]amino]-N-naphthalen-2-ylthieno[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is XXSGIVWGYKQIOW-ZWKOTPCHSA-N. The full InChI is InChI=1S/C22H21N5O2S/c23-17-11-29-8-7-18(17)26-22-24-10-19-20(27-22)16(12-30-19)21(28)25-15-6-5-13-3-1-2-4-14(13)9-15/h1-6,9-10,12,17-18H,7-8,11,23H2,(H,25,28)(H,24,26,27)/t17-,18+/m0/s1.
What are the key properties of 2-[[(3R,4R)-3-aminooxan-4-yl]amino]-N-naphthalen-2-ylthieno[3,2-d]pyrimidine-7-carboxamide?
2-[[(3R,4R)-3-aminooxan-4-yl]amino]-N-naphthalen-2-ylthieno[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 419.51 g/mol, XLogP of 3.62, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R,4R)-3-aminooxan-4-yl]amino]-N-naphthalen-2-ylthieno[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 71626964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).