N-[(1S)-1'-[5-(2-aminopyrimidin-4-yl)sulfanyl-3-(hydroxymethyl)-6-methylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide

C27H35N7O2S2 — CID 155035691

IUPACN-[(1S)-1'-[5-(2-aminopyrimidin-4-yl)sulfanyl-3-(hydroxymethyl)-6-methylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide
SMILESCc1nc(N2CCC3(CC2)Cc2ccccc2[C@H]3NS(=O)C(C)(C)C)c(CO)nc1Sc1ccnc(N)n1
InChIInChI=1S/C27H35N7O2S2/c1-17-24(37-21-9-12-29-25(28)32-21)31-20(16-35)23(30-17)34-13-10-27(11-14-34)15-18-7-5-6-8-19(18)22(27)33-38(36)26(2,3)4/h5-9,12,22,33,35H,10-11,13-16H2,1-4H3,(H2,28,29,32)/t22-,38?/m1/s1
InChIKeyCYVLVMMWQGAGIH-JEDURFTISA-N
MW553.76 g/mol
LogP3.74
Rot. Bonds6

About N-[(1S)-1'-[5-(2-aminopyrimidin-4-yl)sulfanyl-3-(hydroxymethyl)-6-methylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide

N-[(1S)-1'-[5-(2-aminopyrimidin-4-yl)sulfanyl-3-(hydroxymethyl)-6-methylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide (PubChem CID 155035691) has the molecular formula C27H35N7O2S2 and a molecular weight of 553.76 g/mol. Its IUPAC name is N-[(1S)-1'-[5-(2-aminopyrimidin-4-yl)sulfanyl-3-(hydroxymethyl)-6-methylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[(1S)-1'-[5-(2-aminopyrimidin-4-yl)sulfanyl-3-(hydroxymethyl)-6-methylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide
PubChem CID155035691
Molecular FormulaC27H35N7O2S2
Molecular Weight553.76 g/mol
Exact Mass553.23
IUPAC NameN-[(1S)-1'-[5-(2-aminopyrimidin-4-yl)sulfanyl-3-(hydroxymethyl)-6-methylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide
SMILESCc1nc(N2CCC3(CC2)Cc2ccccc2[C@H]3NS(=O)C(C)(C)C)c(CO)nc1Sc1ccnc(N)n1
InChIInChI=1S/C27H35N7O2S2/c1-17-24(37-21-9-12-29-25(28)32-21)31-20(16-35)23(30-17)34-13-10-27(11-14-34)15-18-7-5-6-8-19(18)22(27)33-38(36)26(2,3)4/h5-9,12,22,33,35H,10-11,13-16H2,1-4H3,(H2,28,29,32)/t22-,38?/m1/s1
InChIKeyCYVLVMMWQGAGIH-JEDURFTISA-N
XLogP3.74
TPSA130.15 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.76
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1'-[5-(2-aminopyrimidin-4-yl)sulfanyl-3-(hydroxymethyl)-6-methylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[(1S)-1'-[5-(2-aminopyrimidin-4-yl)sulfanyl-3-(hydroxymethyl)-6-methylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide (CID 155035691) is N-[(1S)-1'-[5-(2-aminopyrimidin-4-yl)sulfanyl-3-(hydroxymethyl)-6-methylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[(1S)-1'-[5-(2-aminopyrimidin-4-yl)sulfanyl-3-(hydroxymethyl)-6-methylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[(1S)-1'-[5-(2-aminopyrimidin-4-yl)sulfanyl-3-(hydroxymethyl)-6-methylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide is Cc1nc(N2CCC3(CC2)Cc2ccccc2[C@H]3NS(=O)C(C)(C)C)c(CO)nc1Sc1ccnc(N)n1.
What is the InChIKey of N-[(1S)-1'-[5-(2-aminopyrimidin-4-yl)sulfanyl-3-(hydroxymethyl)-6-methylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide?
The InChIKey is CYVLVMMWQGAGIH-JEDURFTISA-N. The full InChI is InChI=1S/C27H35N7O2S2/c1-17-24(37-21-9-12-29-25(28)32-21)31-20(16-35)23(30-17)34-13-10-27(11-14-34)15-18-7-5-6-8-19(18)22(27)33-38(36)26(2,3)4/h5-9,12,22,33,35H,10-11,13-16H2,1-4H3,(H2,28,29,32)/t22-,38?/m1/s1.
What are the key properties of N-[(1S)-1'-[5-(2-aminopyrimidin-4-yl)sulfanyl-3-(hydroxymethyl)-6-methylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide?
N-[(1S)-1'-[5-(2-aminopyrimidin-4-yl)sulfanyl-3-(hydroxymethyl)-6-methylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 553.76 g/mol, XLogP of 3.74, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1'-[5-(2-aminopyrimidin-4-yl)sulfanyl-3-(hydroxymethyl)-6-methylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 155035691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).