(R)-N-[(1S)-1'-[6-amino-5-[5-chloro-3-(2-hydroxy-2-methylpropyl)-4-oxoquinazolin-6-yl]sulfanylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide

C33H40ClN7O3S2 — CID 171837094

IUPAC(R)-N-[(1S)-1'-[6-amino-5-[5-chloro-3-(2-hydroxy-2-methylpropyl)-4-oxoquinazolin-6-yl]sulfanylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(O)Cn1cnc2ccc(Sc3ncc(N4CCC5(CC4)Cc4ccccc4[C@H]5N[S@](=O)C(C)(C)C)nc3N)c(Cl)c2c1=O
InChIInChI=1S/C33H40ClN7O3S2/c1-31(2,3)46(44)39-27-21-9-7-6-8-20(21)16-33(27)12-14-40(15-13-33)24-17-36-29(28(35)38-24)45-23-11-10-22-25(26(23)34)30(42)41(19-37-22)18-32(4,5)43/h6-11,17,19,27,39,43H,12-16,18H2,1-5H3,(H2,35,38)/t27-,46-/m1/s1
InChIKeyPMRDQZRRDHSNSR-SLDUGETFSA-N
MW682.32 g/mol
LogP5.28
Rot. Bonds7

About (R)-N-[(1S)-1'-[6-amino-5-[5-chloro-3-(2-hydroxy-2-methylpropyl)-4-oxoquinazolin-6-yl]sulfanylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide

(R)-N-[(1S)-1'-[6-amino-5-[5-chloro-3-(2-hydroxy-2-methylpropyl)-4-oxoquinazolin-6-yl]sulfanylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide (PubChem CID 171837094) has the molecular formula C33H40ClN7O3S2 and a molecular weight of 682.32 g/mol. Its IUPAC name is (R)-N-[(1S)-1'-[6-amino-5-[5-chloro-3-(2-hydroxy-2-methylpropyl)-4-oxoquinazolin-6-yl]sulfanylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(R)-N-[(1S)-1'-[6-amino-5-[5-chloro-3-(2-hydroxy-2-methylpropyl)-4-oxoquinazolin-6-yl]sulfanylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide
PubChem CID171837094
Molecular FormulaC33H40ClN7O3S2
Molecular Weight682.32 g/mol
Exact Mass681.23
IUPAC Name(R)-N-[(1S)-1'-[6-amino-5-[5-chloro-3-(2-hydroxy-2-methylpropyl)-4-oxoquinazolin-6-yl]sulfanylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(O)Cn1cnc2ccc(Sc3ncc(N4CCC5(CC4)Cc4ccccc4[C@H]5N[S@](=O)C(C)(C)C)nc3N)c(Cl)c2c1=O
InChIInChI=1S/C33H40ClN7O3S2/c1-31(2,3)46(44)39-27-21-9-7-6-8-20(21)16-33(27)12-14-40(15-13-33)24-17-36-29(28(35)38-24)45-23-11-10-22-25(26(23)34)30(42)41(19-37-22)18-32(4,5)43/h6-11,17,19,27,39,43H,12-16,18H2,1-5H3,(H2,35,38)/t27-,46-/m1/s1
InChIKeyPMRDQZRRDHSNSR-SLDUGETFSA-N
XLogP5.28
TPSA139.26 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.32
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (R)-N-[(1S)-1'-[6-amino-5-[5-chloro-3-(2-hydroxy-2-methylpropyl)-4-oxoquinazolin-6-yl]sulfanylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide with MolForge

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Related Compounds

6-[3-amino-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 166465044
[[(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
(R)-N-[(1S)-1'-(6-chloro-5-isocyanopyrazin-2-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide
CID 162501224
(R)-N-[7-[6-amino-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-7-azaspiro[3.5]nonan-3-yl]-2-methylpropane-2-sulfinamide
CID 144887444
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
2-[[4-[3-amino-5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]amino]ethanol
CID 163833910
3-[3-amino-5-[(4R)-4-[[(R)-tert-butylsulfinyl]amino]-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorobenzamide
CID 118247982
(1S)-1'-[6-amino-5-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine
CID 155385229
(R)-N-[(1S)-1'-[5-[(2,3-dichloro-4-pyridinyl)oxy]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide
CID 155774385
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
sodium;5-[(1S)-1-[[(R)-tert-butylsulfinyl]amino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazine-2-thiolate;(1S)-1'-[5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;(R)-N-[(1S)-1'-[5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide;2,3,4-trichloropyridine;hydrochloride
CID 158892739
(R)-N-[(1S)-1'-[6-amino-5-(hydroxymethyl)pyrimidin-4-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide
CID 169100642

Frequently Asked Questions

What is the IUPAC name of (R)-N-[(1S)-1'-[6-amino-5-[5-chloro-3-(2-hydroxy-2-methylpropyl)-4-oxoquinazolin-6-yl]sulfanylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (R)-N-[(1S)-1'-[6-amino-5-[5-chloro-3-(2-hydroxy-2-methylpropyl)-4-oxoquinazolin-6-yl]sulfanylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide (CID 171837094) is (R)-N-[(1S)-1'-[6-amino-5-[5-chloro-3-(2-hydroxy-2-methylpropyl)-4-oxoquinazolin-6-yl]sulfanylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (R)-N-[(1S)-1'-[6-amino-5-[5-chloro-3-(2-hydroxy-2-methylpropyl)-4-oxoquinazolin-6-yl]sulfanylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (R)-N-[(1S)-1'-[6-amino-5-[5-chloro-3-(2-hydroxy-2-methylpropyl)-4-oxoquinazolin-6-yl]sulfanylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide is CC(C)(O)Cn1cnc2ccc(Sc3ncc(N4CCC5(CC4)Cc4ccccc4[C@H]5N[S@](=O)C(C)(C)C)nc3N)c(Cl)c2c1=O.
What is the InChIKey of (R)-N-[(1S)-1'-[6-amino-5-[5-chloro-3-(2-hydroxy-2-methylpropyl)-4-oxoquinazolin-6-yl]sulfanylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide?
The InChIKey is PMRDQZRRDHSNSR-SLDUGETFSA-N. The full InChI is InChI=1S/C33H40ClN7O3S2/c1-31(2,3)46(44)39-27-21-9-7-6-8-20(21)16-33(27)12-14-40(15-13-33)24-17-36-29(28(35)38-24)45-23-11-10-22-25(26(23)34)30(42)41(19-37-22)18-32(4,5)43/h6-11,17,19,27,39,43H,12-16,18H2,1-5H3,(H2,35,38)/t27-,46-/m1/s1.
What are the key properties of (R)-N-[(1S)-1'-[6-amino-5-[5-chloro-3-(2-hydroxy-2-methylpropyl)-4-oxoquinazolin-6-yl]sulfanylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide?
(R)-N-[(1S)-1'-[6-amino-5-[5-chloro-3-(2-hydroxy-2-methylpropyl)-4-oxoquinazolin-6-yl]sulfanylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 682.32 g/mol, XLogP of 5.28, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-N-[(1S)-1'-[6-amino-5-[5-chloro-3-(2-hydroxy-2-methylpropyl)-4-oxoquinazolin-6-yl]sulfanylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 171837094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).