4-[[6-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-5-chloro-4-oxoquinazolin-3-yl]methyl]pyridine-2-carbonitrile

C28H27ClN8O2S — CID 166465175

IUPAC4-[[6-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-5-chloro-4-oxoquinazolin-3-yl]methyl]pyridine-2-carbonitrile
SMILESC[C@@H]1OCC2(CCN(c3cnc(Sc4ccc5ncn(Cc6ccnc(C#N)c6)c(=O)c5c4Cl)cn3)CC2)[C@@H]1N
InChIInChI=1S/C28H27ClN8O2S/c1-17-26(31)28(15-39-17)5-8-36(9-6-28)22-12-34-23(13-33-22)40-21-3-2-20-24(25(21)29)27(38)37(16-35-20)14-18-4-7-32-19(10-18)11-30/h2-4,7,10,12-13,16-17,26H,5-6,8-9,14-15,31H2,1H3/t17-,26+/m0/s1
InChIKeyUXWYBXXVBXVXQM-MRDQGFSESA-N
MW575.10 g/mol
LogP3.64
Rot. Bonds5

About 4-[[6-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-5-chloro-4-oxoquinazolin-3-yl]methyl]pyridine-2-carbonitrile

4-[[6-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-5-chloro-4-oxoquinazolin-3-yl]methyl]pyridine-2-carbonitrile (PubChem CID 166465175) has the molecular formula C28H27ClN8O2S and a molecular weight of 575.10 g/mol. Its IUPAC name is 4-[[6-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-5-chloro-4-oxoquinazolin-3-yl]methyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[[6-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-5-chloro-4-oxoquinazolin-3-yl]methyl]pyridine-2-carbonitrile
PubChem CID166465175
Molecular FormulaC28H27ClN8O2S
Molecular Weight575.10 g/mol
Exact Mass574.17
IUPAC Name4-[[6-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-5-chloro-4-oxoquinazolin-3-yl]methyl]pyridine-2-carbonitrile
SMILESC[C@@H]1OCC2(CCN(c3cnc(Sc4ccc5ncn(Cc6ccnc(C#N)c6)c(=O)c5c4Cl)cn3)CC2)[C@@H]1N
InChIInChI=1S/C28H27ClN8O2S/c1-17-26(31)28(15-39-17)5-8-36(9-6-28)22-12-34-23(13-33-22)40-21-3-2-20-24(25(21)29)27(38)37(16-35-20)14-18-4-7-32-19(10-18)11-30/h2-4,7,10,12-13,16-17,26H,5-6,8-9,14-15,31H2,1H3/t17-,26+/m0/s1
InChIKeyUXWYBXXVBXVXQM-MRDQGFSESA-N
XLogP3.64
TPSA135.84 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.10
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 4-[[6-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-5-chloro-4-oxoquinazolin-3-yl]methyl]pyridine-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-5-chloro-4-oxoquinazolin-3-yl]methyl]pyridine-2-carbonitrile?
The IUPAC name of 4-[[6-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-5-chloro-4-oxoquinazolin-3-yl]methyl]pyridine-2-carbonitrile (CID 166465175) is 4-[[6-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-5-chloro-4-oxoquinazolin-3-yl]methyl]pyridine-2-carbonitrile.
What is the SMILES notation for 4-[[6-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-5-chloro-4-oxoquinazolin-3-yl]methyl]pyridine-2-carbonitrile?
The canonical SMILES for 4-[[6-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-5-chloro-4-oxoquinazolin-3-yl]methyl]pyridine-2-carbonitrile is C[C@@H]1OCC2(CCN(c3cnc(Sc4ccc5ncn(Cc6ccnc(C#N)c6)c(=O)c5c4Cl)cn3)CC2)[C@@H]1N.
What is the InChIKey of 4-[[6-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-5-chloro-4-oxoquinazolin-3-yl]methyl]pyridine-2-carbonitrile?
The InChIKey is UXWYBXXVBXVXQM-MRDQGFSESA-N. The full InChI is InChI=1S/C28H27ClN8O2S/c1-17-26(31)28(15-39-17)5-8-36(9-6-28)22-12-34-23(13-33-22)40-21-3-2-20-24(25(21)29)27(38)37(16-35-20)14-18-4-7-32-19(10-18)11-30/h2-4,7,10,12-13,16-17,26H,5-6,8-9,14-15,31H2,1H3/t17-,26+/m0/s1.
What are the key properties of 4-[[6-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-5-chloro-4-oxoquinazolin-3-yl]methyl]pyridine-2-carbonitrile?
4-[[6-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-5-chloro-4-oxoquinazolin-3-yl]methyl]pyridine-2-carbonitrile has a molecular weight of 575.10 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-5-chloro-4-oxoquinazolin-3-yl]methyl]pyridine-2-carbonitrile is sourced from PubChem (CID 166465175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).