6-[5-[(3R,4R)-4-amino-3-methyl-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-5-chloro-3-(2-oxo-2-pyridin-3-ylethyl)quinazolin-4-one

C29H30ClN7O2S — CID 174364031

IUPAC6-[5-[(3R,4R)-4-amino-3-methyl-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-5-chloro-3-(2-oxo-2-pyridin-3-ylethyl)quinazolin-4-one
SMILESC[C@@H]1CCC2(CCN(c3cnc(Sc4ccc5ncn(CC(=O)c6cccnc6)c(=O)c5c4Cl)cn3)CC2)[C@@H]1N
InChIInChI=1S/C29H30ClN7O2S/c1-18-6-7-29(27(18)31)8-11-36(12-9-29)23-14-34-24(15-33-23)40-22-5-4-20-25(26(22)30)28(39)37(17-35-20)16-21(38)19-3-2-10-32-13-19/h2-5,10,13-15,17-18,27H,6-9,11-12,16,31H2,1H3/t18-,27-/m1/s1
InChIKeyRBWFNZSKQBUQSL-DNOBIOAJSA-N
MW576.13 g/mol
LogP4.61
Rot. Bonds6

About 6-[5-[(3R,4R)-4-amino-3-methyl-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-5-chloro-3-(2-oxo-2-pyridin-3-ylethyl)quinazolin-4-one

6-[5-[(3R,4R)-4-amino-3-methyl-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-5-chloro-3-(2-oxo-2-pyridin-3-ylethyl)quinazolin-4-one (PubChem CID 174364031) has the molecular formula C29H30ClN7O2S and a molecular weight of 576.13 g/mol. Its IUPAC name is 6-[5-[(3R,4R)-4-amino-3-methyl-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-5-chloro-3-(2-oxo-2-pyridin-3-ylethyl)quinazolin-4-one.

Molecular Properties

Compound Name6-[5-[(3R,4R)-4-amino-3-methyl-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-5-chloro-3-(2-oxo-2-pyridin-3-ylethyl)quinazolin-4-one
PubChem CID174364031
Molecular FormulaC29H30ClN7O2S
Molecular Weight576.13 g/mol
Exact Mass575.19
IUPAC Name6-[5-[(3R,4R)-4-amino-3-methyl-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-5-chloro-3-(2-oxo-2-pyridin-3-ylethyl)quinazolin-4-one
SMILESC[C@@H]1CCC2(CCN(c3cnc(Sc4ccc5ncn(CC(=O)c6cccnc6)c(=O)c5c4Cl)cn3)CC2)[C@@H]1N
InChIInChI=1S/C29H30ClN7O2S/c1-18-6-7-29(27(18)31)8-11-36(12-9-29)23-14-34-24(15-33-23)40-22-5-4-20-25(26(22)30)28(39)37(17-35-20)16-21(38)19-3-2-10-32-13-19/h2-5,10,13-15,17-18,27H,6-9,11-12,16,31H2,1H3/t18-,27-/m1/s1
InChIKeyRBWFNZSKQBUQSL-DNOBIOAJSA-N
XLogP4.61
TPSA119.89 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.13
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 6-[5-[(3R,4R)-4-amino-3-methyl-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-5-chloro-3-(2-oxo-2-pyridin-3-ylethyl)quinazolin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[5-[(3R,4R)-4-amino-3-methyl-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-5-chloro-3-(2-oxo-2-pyridin-3-ylethyl)quinazolin-4-one?
The IUPAC name of 6-[5-[(3R,4R)-4-amino-3-methyl-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-5-chloro-3-(2-oxo-2-pyridin-3-ylethyl)quinazolin-4-one (CID 174364031) is 6-[5-[(3R,4R)-4-amino-3-methyl-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-5-chloro-3-(2-oxo-2-pyridin-3-ylethyl)quinazolin-4-one.
What is the SMILES notation for 6-[5-[(3R,4R)-4-amino-3-methyl-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-5-chloro-3-(2-oxo-2-pyridin-3-ylethyl)quinazolin-4-one?
The canonical SMILES for 6-[5-[(3R,4R)-4-amino-3-methyl-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-5-chloro-3-(2-oxo-2-pyridin-3-ylethyl)quinazolin-4-one is C[C@@H]1CCC2(CCN(c3cnc(Sc4ccc5ncn(CC(=O)c6cccnc6)c(=O)c5c4Cl)cn3)CC2)[C@@H]1N.
What is the InChIKey of 6-[5-[(3R,4R)-4-amino-3-methyl-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-5-chloro-3-(2-oxo-2-pyridin-3-ylethyl)quinazolin-4-one?
The InChIKey is RBWFNZSKQBUQSL-DNOBIOAJSA-N. The full InChI is InChI=1S/C29H30ClN7O2S/c1-18-6-7-29(27(18)31)8-11-36(12-9-29)23-14-34-24(15-33-23)40-22-5-4-20-25(26(22)30)28(39)37(17-35-20)16-21(38)19-3-2-10-32-13-19/h2-5,10,13-15,17-18,27H,6-9,11-12,16,31H2,1H3/t18-,27-/m1/s1.
What are the key properties of 6-[5-[(3R,4R)-4-amino-3-methyl-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-5-chloro-3-(2-oxo-2-pyridin-3-ylethyl)quinazolin-4-one?
6-[5-[(3R,4R)-4-amino-3-methyl-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-5-chloro-3-(2-oxo-2-pyridin-3-ylethyl)quinazolin-4-one has a molecular weight of 576.13 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[(3R,4R)-4-amino-3-methyl-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-5-chloro-3-(2-oxo-2-pyridin-3-ylethyl)quinazolin-4-one is sourced from PubChem (CID 174364031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).