(R)-N-[(1S)-1'-[6-amino-5-(hydroxymethyl)pyrimidin-4-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide

C22H31N5O2S — CID 169100642

IUPAC(R)-N-[(1S)-1'-[6-amino-5-(hydroxymethyl)pyrimidin-4-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)N[C@@H]1c2ccccc2CC12CCN(c1ncnc(N)c1CO)CC2
InChIInChI=1S/C22H31N5O2S/c1-21(2,3)30(29)26-18-16-7-5-4-6-15(16)12-22(18)8-10-27(11-9-22)20-17(13-28)19(23)24-14-25-20/h4-7,14,18,26,28H,8-13H2,1-3H3,(H2,23,24,25)/t18-,30-/m1/s1
InChIKeyAQTFNVDVSUQAGO-VPTFNQTCSA-N
MW429.59 g/mol
LogP2.49
Rot. Bonds4

About (R)-N-[(1S)-1'-[6-amino-5-(hydroxymethyl)pyrimidin-4-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide

(R)-N-[(1S)-1'-[6-amino-5-(hydroxymethyl)pyrimidin-4-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide (PubChem CID 169100642) has the molecular formula C22H31N5O2S and a molecular weight of 429.59 g/mol. Its IUPAC name is (R)-N-[(1S)-1'-[6-amino-5-(hydroxymethyl)pyrimidin-4-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-(hydroxymethyl)pyrimidin-4-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide
PubChem CID169100642
Molecular FormulaC22H31N5O2S
Molecular Weight429.59 g/mol
Exact Mass429.22
IUPAC Name(R)-N-[(1S)-1'-[6-amino-5-(hydroxymethyl)pyrimidin-4-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)N[C@@H]1c2ccccc2CC12CCN(c1ncnc(N)c1CO)CC2
InChIInChI=1S/C22H31N5O2S/c1-21(2,3)30(29)26-18-16-7-5-4-6-15(16)12-22(18)8-10-27(11-9-22)20-17(13-28)19(23)24-14-25-20/h4-7,14,18,26,28H,8-13H2,1-3H3,(H2,23,24,25)/t18-,30-/m1/s1
InChIKeyAQTFNVDVSUQAGO-VPTFNQTCSA-N
XLogP2.49
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1S)-1'-[3-(hydroxymethyl)-5-[2-(1-methylimidazol-4-yl)ethynyl]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide
CID 166673737
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
N-[(1S)-1'-[3-(hydroxymethyl)-5-pyrimidin-4-ylsulfanylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide
CID 155035671
(1S)-1-(tert-butylsulfinylamino)spiro[1,3-dihydroindene-2,4'-piperidine]-1'-carboxylic acid
CID 146485682
N-[(1S)-1'-(4-amino-1-methyl-6-oxopyrimidin-2-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide
CID 155038829
N-[(1S)-1'-[5-[3-(6-aminoindazol-1-yl)prop-1-ynyl]-3-(hydroxymethyl)pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide
CID 166823773
1-[3-[5-[(1S)-1-(tert-butylsulfinylamino)spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]prop-2-ynyl]pyrazole-3-carboxamide
CID 166823772
2-methyl-N-[(1R)-spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]propane-2-sulfinamide
CID 156636998
3-[3-[5-[(1S)-1-(tert-butylsulfinylamino)spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]prop-2-ynoxy]benzamide
CID 169304974
N-[(1S)-1'-(5-ethynyl-1-methyl-6-oxopyrimidin-2-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide
CID 166823765
(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-[1'-[5-(6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-4-carbonyl)-3-(hydroxymethyl)-6-methylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide
CID 170682982

Frequently Asked Questions

What is the IUPAC name of (R)-N-[(1S)-1'-[6-amino-5-(hydroxymethyl)pyrimidin-4-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-(hydroxymethyl)pyrimidin-4-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide (CID 169100642) is (R)-N-[(1S)-1'-[6-amino-5-(hydroxymethyl)pyrimidin-4-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-(hydroxymethyl)pyrimidin-4-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-(hydroxymethyl)pyrimidin-4-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide is CC(C)(C)[S@@](=O)N[C@@H]1c2ccccc2CC12CCN(c1ncnc(N)c1CO)CC2.
What is the InChIKey of (R)-N-[(1S)-1'-[6-amino-5-(hydroxymethyl)pyrimidin-4-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide?
The InChIKey is AQTFNVDVSUQAGO-VPTFNQTCSA-N. The full InChI is InChI=1S/C22H31N5O2S/c1-21(2,3)30(29)26-18-16-7-5-4-6-15(16)12-22(18)8-10-27(11-9-22)20-17(13-28)19(23)24-14-25-20/h4-7,14,18,26,28H,8-13H2,1-3H3,(H2,23,24,25)/t18-,30-/m1/s1.
What are the key properties of (R)-N-[(1S)-1'-[6-amino-5-(hydroxymethyl)pyrimidin-4-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide?
(R)-N-[(1S)-1'-[6-amino-5-(hydroxymethyl)pyrimidin-4-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 429.59 g/mol, XLogP of 2.49, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-N-[(1S)-1'-[6-amino-5-(hydroxymethyl)pyrimidin-4-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 169100642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).