3-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-8-yl]benzenesulfonamide

C22H27N5O5S — CID 137420298

IUPAC3-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-8-yl]benzenesulfonamide
SMILESCOC[C@H](C)Nc1ncc2c(OC3CCOCC3)ncc(-c3cccc(S(N)(=O)=O)c3)c2n1
InChIInChI=1S/C22H27N5O5S/c1-14(13-30-2)26-22-25-12-19-20(27-22)18(15-4-3-5-17(10-15)33(23,28)29)11-24-21(19)32-16-6-8-31-9-7-16/h3-5,10-12,14,16H,6-9,13H2,1-2H3,(H2,23,28,29)(H,25,26,27)/t14-/m0/s1
InChIKeySUGFCDWNTBVBBH-AWEZNQCLSA-N
MW473.56 g/mol
LogP2.34
Rot. Bonds8

About 3-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-8-yl]benzenesulfonamide

3-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-8-yl]benzenesulfonamide (PubChem CID 137420298) has the molecular formula C22H27N5O5S and a molecular weight of 473.56 g/mol. Its IUPAC name is 3-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-8-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-8-yl]benzenesulfonamide
PubChem CID137420298
Molecular FormulaC22H27N5O5S
Molecular Weight473.56 g/mol
Exact Mass473.17
IUPAC Name3-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-8-yl]benzenesulfonamide
SMILESCOC[C@H](C)Nc1ncc2c(OC3CCOCC3)ncc(-c3cccc(S(N)(=O)=O)c3)c2n1
InChIInChI=1S/C22H27N5O5S/c1-14(13-30-2)26-22-25-12-19-20(27-22)18(15-4-3-5-17(10-15)33(23,28)29)11-24-21(19)32-16-6-8-31-9-7-16/h3-5,10-12,14,16H,6-9,13H2,1-2H3,(H2,23,28,29)(H,25,26,27)/t14-/m0/s1
InChIKeySUGFCDWNTBVBBH-AWEZNQCLSA-N
XLogP2.34
TPSA138.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.56
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-8-yl]benzenesulfonamide?
The IUPAC name of 3-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-8-yl]benzenesulfonamide (CID 137420298) is 3-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-8-yl]benzenesulfonamide.
What is the SMILES notation for 3-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-8-yl]benzenesulfonamide?
The canonical SMILES for 3-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-8-yl]benzenesulfonamide is COC[C@H](C)Nc1ncc2c(OC3CCOCC3)ncc(-c3cccc(S(N)(=O)=O)c3)c2n1.
What is the InChIKey of 3-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-8-yl]benzenesulfonamide?
The InChIKey is SUGFCDWNTBVBBH-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H27N5O5S/c1-14(13-30-2)26-22-25-12-19-20(27-22)18(15-4-3-5-17(10-15)33(23,28)29)11-24-21(19)32-16-6-8-31-9-7-16/h3-5,10-12,14,16H,6-9,13H2,1-2H3,(H2,23,28,29)(H,25,26,27)/t14-/m0/s1.
What are the key properties of 3-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-8-yl]benzenesulfonamide?
3-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-8-yl]benzenesulfonamide has a molecular weight of 473.56 g/mol, XLogP of 2.34, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-8-yl]benzenesulfonamide is sourced from PubChem (CID 137420298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).