tert-butyl N-[[1-[5-(3-benzyl-5-chloro-4-oxoquinazolin-6-yl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate

C31H35ClN6O3S — CID 166465072

IUPACtert-butyl N-[[1-[5-(3-benzyl-5-chloro-4-oxoquinazolin-6-yl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate
SMILESCC1(CNC(=O)OC(C)(C)C)CCN(c2cnc(Sc3ccc4ncn(Cc5ccccc5)c(=O)c4c3Cl)cn2)CC1
InChIInChI=1S/C31H35ClN6O3S/c1-30(2,3)41-29(40)35-19-31(4)12-14-37(15-13-31)24-16-34-25(17-33-24)42-23-11-10-22-26(27(23)32)28(39)38(20-36-22)18-21-8-6-5-7-9-21/h5-11,16-17,20H,12-15,18-19H2,1-4H3,(H,35,40)
InChIKeyZPEHUZJIXUQFRI-UHFFFAOYSA-N
MW607.18 g/mol
LogP6.17
Rot. Bonds7

About tert-butyl N-[[1-[5-(3-benzyl-5-chloro-4-oxoquinazolin-6-yl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate

tert-butyl N-[[1-[5-(3-benzyl-5-chloro-4-oxoquinazolin-6-yl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate (PubChem CID 166465072) has the molecular formula C31H35ClN6O3S and a molecular weight of 607.18 g/mol. Its IUPAC name is tert-butyl N-[[1-[5-(3-benzyl-5-chloro-4-oxoquinazolin-6-yl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[5-(3-benzyl-5-chloro-4-oxoquinazolin-6-yl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate
PubChem CID166465072
Molecular FormulaC31H35ClN6O3S
Molecular Weight607.18 g/mol
Exact Mass606.22
IUPAC Nametert-butyl N-[[1-[5-(3-benzyl-5-chloro-4-oxoquinazolin-6-yl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate
SMILESCC1(CNC(=O)OC(C)(C)C)CCN(c2cnc(Sc3ccc4ncn(Cc5ccccc5)c(=O)c4c3Cl)cn2)CC1
InChIInChI=1S/C31H35ClN6O3S/c1-30(2,3)41-29(40)35-19-31(4)12-14-37(15-13-31)24-16-34-25(17-33-24)42-23-11-10-22-26(27(23)32)28(39)38(20-36-22)18-21-8-6-5-7-9-21/h5-11,16-17,20H,12-15,18-19H2,1-4H3,(H,35,40)
InChIKeyZPEHUZJIXUQFRI-UHFFFAOYSA-N
XLogP6.17
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.18
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

[1-[5-(3-benzyl-5-chloro-4-oxoquinazolin-6-yl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methylcarbamic acid
CID 174232624
[[(1S)-1'-[5-(3-benzyl-5-chloro-4-oxoquinazolin-6-yl)sulfanylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-tert-butyl-oxidosulfanium
CID 174033704
tert-butyl N-[[1-[5-[2-chloro-3-[[2-(2-oxopiperazin-1-yl)acetyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate
CID 167464982
5-chloro-3-[(4-methoxyphenyl)methyl]-6-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylquinazolin-4-one
CID 174367792
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
6-[5-[(4S)-4-aminospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-5-chloro-3-(2-hydroxy-2-methylpropyl)quinazolin-4-one
CID 167307719
3-[[5-chloro-6-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzenesulfonyl fluoride
CID 174367650
5-chloro-3-(2-oxopropyl)-6-(5-spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-ylpyrazin-2-yl)sulfanylquinazolin-4-one
CID 167307699
6-[5-[(5R)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-5-chloro-3-(pyridin-2-ylmethyl)quinazolin-4-one
CID 171722759
6-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-5-chloro-3-(2,2,2-trifluoroethyl)quinazolin-4-one
CID 166465089
methyl 2-chloro-3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]sulfanylbenzoate
CID 166465061
methyl 3-[3-amino-5-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chlorobenzoate
CID 170088052

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[5-(3-benzyl-5-chloro-4-oxoquinazolin-6-yl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-[5-(3-benzyl-5-chloro-4-oxoquinazolin-6-yl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate (CID 166465072) is tert-butyl N-[[1-[5-(3-benzyl-5-chloro-4-oxoquinazolin-6-yl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-[5-(3-benzyl-5-chloro-4-oxoquinazolin-6-yl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-[5-(3-benzyl-5-chloro-4-oxoquinazolin-6-yl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate is CC1(CNC(=O)OC(C)(C)C)CCN(c2cnc(Sc3ccc4ncn(Cc5ccccc5)c(=O)c4c3Cl)cn2)CC1.
What is the InChIKey of tert-butyl N-[[1-[5-(3-benzyl-5-chloro-4-oxoquinazolin-6-yl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate?
The InChIKey is ZPEHUZJIXUQFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClN6O3S/c1-30(2,3)41-29(40)35-19-31(4)12-14-37(15-13-31)24-16-34-25(17-33-24)42-23-11-10-22-26(27(23)32)28(39)38(20-36-22)18-21-8-6-5-7-9-21/h5-11,16-17,20H,12-15,18-19H2,1-4H3,(H,35,40).
What are the key properties of tert-butyl N-[[1-[5-(3-benzyl-5-chloro-4-oxoquinazolin-6-yl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate?
tert-butyl N-[[1-[5-(3-benzyl-5-chloro-4-oxoquinazolin-6-yl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate has a molecular weight of 607.18 g/mol, XLogP of 6.17, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[5-(3-benzyl-5-chloro-4-oxoquinazolin-6-yl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate is sourced from PubChem (CID 166465072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).