1-[5-amino-9-[5-[2-chloro-3-[(3R)-3-methoxypyrrolidin-1-yl]phenyl]sulfanylpyrazin-2-yl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone

C26H35ClN6O2S — CID 171782726

IUPAC1-[5-amino-9-[5-[2-chloro-3-[(3R)-3-methoxypyrrolidin-1-yl]phenyl]sulfanylpyrazin-2-yl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone
SMILESCO[C@@H]1CCN(c2cccc(Sc3cnc(N4CCC5(CCN(C(C)=O)CC5N)CC4)cn3)c2Cl)C1
InChIInChI=1S/C26H35ClN6O2S/c1-18(34)32-13-9-26(22(28)17-32)7-11-31(12-8-26)23-14-30-24(15-29-23)36-21-5-3-4-20(25(21)27)33-10-6-19(16-33)35-2/h3-5,14-15,19,22H,6-13,16-17,28H2,1-2H3/t19-,22?/m1/s1
InChIKeyGBIXGUJLFHGZKQ-LCQOSCCDSA-N
MW531.13 g/mol
LogP3.67
Rot. Bonds5

About 1-[5-amino-9-[5-[2-chloro-3-[(3R)-3-methoxypyrrolidin-1-yl]phenyl]sulfanylpyrazin-2-yl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone

1-[5-amino-9-[5-[2-chloro-3-[(3R)-3-methoxypyrrolidin-1-yl]phenyl]sulfanylpyrazin-2-yl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone (PubChem CID 171782726) has the molecular formula C26H35ClN6O2S and a molecular weight of 531.13 g/mol. Its IUPAC name is 1-[5-amino-9-[5-[2-chloro-3-[(3R)-3-methoxypyrrolidin-1-yl]phenyl]sulfanylpyrazin-2-yl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-amino-9-[5-[2-chloro-3-[(3R)-3-methoxypyrrolidin-1-yl]phenyl]sulfanylpyrazin-2-yl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone
PubChem CID171782726
Molecular FormulaC26H35ClN6O2S
Molecular Weight531.13 g/mol
Exact Mass530.22
IUPAC Name1-[5-amino-9-[5-[2-chloro-3-[(3R)-3-methoxypyrrolidin-1-yl]phenyl]sulfanylpyrazin-2-yl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone
SMILESCO[C@@H]1CCN(c2cccc(Sc3cnc(N4CCC5(CCN(C(C)=O)CC5N)CC4)cn3)c2Cl)C1
InChIInChI=1S/C26H35ClN6O2S/c1-18(34)32-13-9-26(22(28)17-32)7-11-31(12-8-26)23-14-30-24(15-29-23)36-21-5-3-4-20(25(21)27)33-10-6-19(16-33)35-2/h3-5,14-15,19,22H,6-13,16-17,28H2,1-2H3/t19-,22?/m1/s1
InChIKeyGBIXGUJLFHGZKQ-LCQOSCCDSA-N
XLogP3.67
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.13
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[5-amino-9-[5-[2-chloro-3-[(3R)-3-methoxypyrrolidin-1-yl]phenyl]sulfanylpyrazin-2-yl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-amino-9-[5-[2-chloro-3-[(3R)-3-methoxypyrrolidin-1-yl]phenyl]sulfanylpyrazin-2-yl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone?
The IUPAC name of 1-[5-amino-9-[5-[2-chloro-3-[(3R)-3-methoxypyrrolidin-1-yl]phenyl]sulfanylpyrazin-2-yl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone (CID 171782726) is 1-[5-amino-9-[5-[2-chloro-3-[(3R)-3-methoxypyrrolidin-1-yl]phenyl]sulfanylpyrazin-2-yl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone.
What is the SMILES notation for 1-[5-amino-9-[5-[2-chloro-3-[(3R)-3-methoxypyrrolidin-1-yl]phenyl]sulfanylpyrazin-2-yl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone?
The canonical SMILES for 1-[5-amino-9-[5-[2-chloro-3-[(3R)-3-methoxypyrrolidin-1-yl]phenyl]sulfanylpyrazin-2-yl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone is CO[C@@H]1CCN(c2cccc(Sc3cnc(N4CCC5(CCN(C(C)=O)CC5N)CC4)cn3)c2Cl)C1.
What is the InChIKey of 1-[5-amino-9-[5-[2-chloro-3-[(3R)-3-methoxypyrrolidin-1-yl]phenyl]sulfanylpyrazin-2-yl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone?
The InChIKey is GBIXGUJLFHGZKQ-LCQOSCCDSA-N. The full InChI is InChI=1S/C26H35ClN6O2S/c1-18(34)32-13-9-26(22(28)17-32)7-11-31(12-8-26)23-14-30-24(15-29-23)36-21-5-3-4-20(25(21)27)33-10-6-19(16-33)35-2/h3-5,14-15,19,22H,6-13,16-17,28H2,1-2H3/t19-,22?/m1/s1.
What are the key properties of 1-[5-amino-9-[5-[2-chloro-3-[(3R)-3-methoxypyrrolidin-1-yl]phenyl]sulfanylpyrazin-2-yl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone?
1-[5-amino-9-[5-[2-chloro-3-[(3R)-3-methoxypyrrolidin-1-yl]phenyl]sulfanylpyrazin-2-yl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone has a molecular weight of 531.13 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-amino-9-[5-[2-chloro-3-[(3R)-3-methoxypyrrolidin-1-yl]phenyl]sulfanylpyrazin-2-yl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone is sourced from PubChem (CID 171782726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).