1-[(4S)-1'-(5-bromo-1-methyl-6-oxopyrimidin-2-yl)spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-yl]-2-methylpropane-2-sulfinamide

C19H27BrN6O2S — CID 171768722

IUPAC1-[(4S)-1'-(5-bromo-1-methyl-6-oxopyrimidin-2-yl)spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-yl]-2-methylpropane-2-sulfinamide
SMILESCn1c(N2CCC3(CC2)Cn2nccc2[C@H]3CC(C)(C)S(N)=O)ncc(Br)c1=O
InChIInChI=1S/C19H27BrN6O2S/c1-18(2,29(21)28)10-13-15-4-7-23-26(15)12-19(13)5-8-25(9-6-19)17-22-11-14(20)16(27)24(17)3/h4,7,11,13H,5-6,8-10,12,21H2,1-3H3/t13-,29?/m1/s1
InChIKeyPCMNUYGWHCVCKA-RNHBAAACSA-N
MW483.44 g/mol
LogP1.91
Rot. Bonds4

About 1-[(4S)-1'-(5-bromo-1-methyl-6-oxopyrimidin-2-yl)spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-yl]-2-methylpropane-2-sulfinamide

1-[(4S)-1'-(5-bromo-1-methyl-6-oxopyrimidin-2-yl)spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-yl]-2-methylpropane-2-sulfinamide (PubChem CID 171768722) has the molecular formula C19H27BrN6O2S and a molecular weight of 483.44 g/mol. Its IUPAC name is 1-[(4S)-1'-(5-bromo-1-methyl-6-oxopyrimidin-2-yl)spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name1-[(4S)-1'-(5-bromo-1-methyl-6-oxopyrimidin-2-yl)spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-yl]-2-methylpropane-2-sulfinamide
PubChem CID171768722
Molecular FormulaC19H27BrN6O2S
Molecular Weight483.44 g/mol
Exact Mass482.11
IUPAC Name1-[(4S)-1'-(5-bromo-1-methyl-6-oxopyrimidin-2-yl)spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-yl]-2-methylpropane-2-sulfinamide
SMILESCn1c(N2CCC3(CC2)Cn2nccc2[C@H]3CC(C)(C)S(N)=O)ncc(Br)c1=O
InChIInChI=1S/C19H27BrN6O2S/c1-18(2,29(21)28)10-13-15-4-7-23-26(15)12-19(13)5-8-25(9-6-19)17-22-11-14(20)16(27)24(17)3/h4,7,11,13H,5-6,8-10,12,21H2,1-3H3/t13-,29?/m1/s1
InChIKeyPCMNUYGWHCVCKA-RNHBAAACSA-N
XLogP1.91
TPSA99.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.44
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-1'-(5-bromo-1-methyl-6-oxopyrimidin-2-yl)spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-yl]-2-methylpropane-2-sulfinamide?
The IUPAC name of 1-[(4S)-1'-(5-bromo-1-methyl-6-oxopyrimidin-2-yl)spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-yl]-2-methylpropane-2-sulfinamide (CID 171768722) is 1-[(4S)-1'-(5-bromo-1-methyl-6-oxopyrimidin-2-yl)spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-yl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for 1-[(4S)-1'-(5-bromo-1-methyl-6-oxopyrimidin-2-yl)spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-yl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for 1-[(4S)-1'-(5-bromo-1-methyl-6-oxopyrimidin-2-yl)spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-yl]-2-methylpropane-2-sulfinamide is Cn1c(N2CCC3(CC2)Cn2nccc2[C@H]3CC(C)(C)S(N)=O)ncc(Br)c1=O.
What is the InChIKey of 1-[(4S)-1'-(5-bromo-1-methyl-6-oxopyrimidin-2-yl)spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-yl]-2-methylpropane-2-sulfinamide?
The InChIKey is PCMNUYGWHCVCKA-RNHBAAACSA-N. The full InChI is InChI=1S/C19H27BrN6O2S/c1-18(2,29(21)28)10-13-15-4-7-23-26(15)12-19(13)5-8-25(9-6-19)17-22-11-14(20)16(27)24(17)3/h4,7,11,13H,5-6,8-10,12,21H2,1-3H3/t13-,29?/m1/s1.
What are the key properties of 1-[(4S)-1'-(5-bromo-1-methyl-6-oxopyrimidin-2-yl)spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-yl]-2-methylpropane-2-sulfinamide?
1-[(4S)-1'-(5-bromo-1-methyl-6-oxopyrimidin-2-yl)spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 483.44 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-1'-(5-bromo-1-methyl-6-oxopyrimidin-2-yl)spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 171768722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).