6-[6-amino-9-[2-[1-[(2S)-2-methoxypropanoyl]piperidin-4-yl]ethyl]purin-8-yl]sulfanyl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile

C25H29N7O4S — CID 42613593

IUPAC6-[6-amino-9-[2-[1-[(2S)-2-methoxypropanoyl]piperidin-4-yl]ethyl]purin-8-yl]sulfanyl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile
SMILESCO[C@@H](C)C(=O)N1CCC(CCn2c(Sc3cc4c(cc3C#N)OCCO4)nc3c(N)ncnc32)CC1
InChIInChI=1S/C25H29N7O4S/c1-15(34-2)24(33)31-6-3-16(4-7-31)5-8-32-23-21(22(27)28-14-29-23)30-25(32)37-20-12-19-18(11-17(20)13-26)35-9-10-36-19/h11-12,14-16H,3-10H2,1-2H3,(H2,27,28,29)/t15-/m0/s1
InChIKeyRQUAQBRCBQWCAB-HNNXBMFYSA-N
MW523.62 g/mol
LogP2.87
Rot. Bonds7

About 6-[6-amino-9-[2-[1-[(2S)-2-methoxypropanoyl]piperidin-4-yl]ethyl]purin-8-yl]sulfanyl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile

6-[6-amino-9-[2-[1-[(2S)-2-methoxypropanoyl]piperidin-4-yl]ethyl]purin-8-yl]sulfanyl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile (PubChem CID 42613593) has the molecular formula C25H29N7O4S and a molecular weight of 523.62 g/mol. Its IUPAC name is 6-[6-amino-9-[2-[1-[(2S)-2-methoxypropanoyl]piperidin-4-yl]ethyl]purin-8-yl]sulfanyl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile.

Molecular Properties

Compound Name6-[6-amino-9-[2-[1-[(2S)-2-methoxypropanoyl]piperidin-4-yl]ethyl]purin-8-yl]sulfanyl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile
PubChem CID42613593
Molecular FormulaC25H29N7O4S
Molecular Weight523.62 g/mol
Exact Mass523.20
IUPAC Name6-[6-amino-9-[2-[1-[(2S)-2-methoxypropanoyl]piperidin-4-yl]ethyl]purin-8-yl]sulfanyl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile
SMILESCO[C@@H](C)C(=O)N1CCC(CCn2c(Sc3cc4c(cc3C#N)OCCO4)nc3c(N)ncnc32)CC1
InChIInChI=1S/C25H29N7O4S/c1-15(34-2)24(33)31-6-3-16(4-7-31)5-8-32-23-21(22(27)28-14-29-23)30-25(32)37-20-12-19-18(11-17(20)13-26)35-9-10-36-19/h11-12,14-16H,3-10H2,1-2H3,(H2,27,28,29)/t15-/m0/s1
InChIKeyRQUAQBRCBQWCAB-HNNXBMFYSA-N
XLogP2.87
TPSA141.41 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.62
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 6-[6-amino-9-[2-[1-[(2S)-2-methoxypropanoyl]piperidin-4-yl]ethyl]purin-8-yl]sulfanyl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[6-amino-9-[2-[1-[(2S)-2-methoxypropanoyl]piperidin-4-yl]ethyl]purin-8-yl]sulfanyl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile?
The IUPAC name of 6-[6-amino-9-[2-[1-[(2S)-2-methoxypropanoyl]piperidin-4-yl]ethyl]purin-8-yl]sulfanyl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile (CID 42613593) is 6-[6-amino-9-[2-[1-[(2S)-2-methoxypropanoyl]piperidin-4-yl]ethyl]purin-8-yl]sulfanyl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile.
What is the SMILES notation for 6-[6-amino-9-[2-[1-[(2S)-2-methoxypropanoyl]piperidin-4-yl]ethyl]purin-8-yl]sulfanyl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile?
The canonical SMILES for 6-[6-amino-9-[2-[1-[(2S)-2-methoxypropanoyl]piperidin-4-yl]ethyl]purin-8-yl]sulfanyl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile is CO[C@@H](C)C(=O)N1CCC(CCn2c(Sc3cc4c(cc3C#N)OCCO4)nc3c(N)ncnc32)CC1.
What is the InChIKey of 6-[6-amino-9-[2-[1-[(2S)-2-methoxypropanoyl]piperidin-4-yl]ethyl]purin-8-yl]sulfanyl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile?
The InChIKey is RQUAQBRCBQWCAB-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H29N7O4S/c1-15(34-2)24(33)31-6-3-16(4-7-31)5-8-32-23-21(22(27)28-14-29-23)30-25(32)37-20-12-19-18(11-17(20)13-26)35-9-10-36-19/h11-12,14-16H,3-10H2,1-2H3,(H2,27,28,29)/t15-/m0/s1.
What are the key properties of 6-[6-amino-9-[2-[1-[(2S)-2-methoxypropanoyl]piperidin-4-yl]ethyl]purin-8-yl]sulfanyl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile?
6-[6-amino-9-[2-[1-[(2S)-2-methoxypropanoyl]piperidin-4-yl]ethyl]purin-8-yl]sulfanyl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile has a molecular weight of 523.62 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-amino-9-[2-[1-[(2S)-2-methoxypropanoyl]piperidin-4-yl]ethyl]purin-8-yl]sulfanyl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile is sourced from PubChem (CID 42613593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).