[(4aS,8aS)-4a-hydroxy-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-imidazo[1,2-a]pyrimidin-2-ylmethanone

C16H21N5O4S — CID 133122092

IUPAC[(4aS,8aS)-4a-hydroxy-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-imidazo[1,2-a]pyrimidin-2-ylmethanone
SMILESCS(=O)(=O)N1CC[C@@]2(O)CCN(C(=O)c3cn4cccnc4n3)C[C@H]2C1
InChIInChI=1S/C16H21N5O4S/c1-26(24,25)21-8-4-16(23)3-7-19(9-12(16)10-21)14(22)13-11-20-6-2-5-17-15(20)18-13/h2,5-6,11-12,23H,3-4,7-10H2,1H3/t12-,16-/m0/s1
InChIKeyXTOYTTKCPNHJDJ-LRDDRELGSA-N
MW379.44 g/mol
LogP-0.41
Rot. Bonds2

About [(4aS,8aS)-4a-hydroxy-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-imidazo[1,2-a]pyrimidin-2-ylmethanone

[(4aS,8aS)-4a-hydroxy-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-imidazo[1,2-a]pyrimidin-2-ylmethanone (PubChem CID 133122092) has the molecular formula C16H21N5O4S and a molecular weight of 379.44 g/mol. Its IUPAC name is [(4aS,8aS)-4a-hydroxy-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-imidazo[1,2-a]pyrimidin-2-ylmethanone.

Molecular Properties

Compound Name[(4aS,8aS)-4a-hydroxy-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-imidazo[1,2-a]pyrimidin-2-ylmethanone
PubChem CID133122092
Molecular FormulaC16H21N5O4S
Molecular Weight379.44 g/mol
Exact Mass379.13
IUPAC Name[(4aS,8aS)-4a-hydroxy-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-imidazo[1,2-a]pyrimidin-2-ylmethanone
SMILESCS(=O)(=O)N1CC[C@@]2(O)CCN(C(=O)c3cn4cccnc4n3)C[C@H]2C1
InChIInChI=1S/C16H21N5O4S/c1-26(24,25)21-8-4-16(23)3-7-19(9-12(16)10-21)14(22)13-11-20-6-2-5-17-15(20)18-13/h2,5-6,11-12,23H,3-4,7-10H2,1H3/t12-,16-/m0/s1
InChIKeyXTOYTTKCPNHJDJ-LRDDRELGSA-N
XLogP-0.41
TPSA108.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 5-0.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(4aS,8aS)-4a-hydroxy-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-imidazo[1,2-a]pyrimidin-2-ylmethanone with MolForge

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Related Compounds

azepan-1-yl(imidazo[1,2-a]pyrimidin-2-yl)methanone
CID 94146892
1-(imidazo[1,2-a]pyrimidine-2-carbonyl)-4-pyrazol-1-ylpiperidine-4-carboxylic acid
CID 56915855
1-[(4aR,8aR)-4a-hydroxy-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-2-pyridin-4-ylethanone
CID 72907551
(2,4-dimethylpiperazin-1-yl)-imidazo[1,2-a]pyrimidin-2-ylmethanone
CID 71877303
N-[(4R,5S)-5-hydroxy-9-(imidazo[1,2-a]pyrimidine-2-carbonyl)-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 135087354
[(3R)-3-(4-ethyl-1,3-thiazol-2-yl)piperidin-1-yl]-imidazo[1,2-a]pyrimidin-2-ylmethanone
CID 95767978
(1S,5R)-3-(imidazo[1,2-a]pyrimidine-2-carbonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70757427
(4aR,8aR)-2-(2-aminopyrimidin-4-yl)-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-4a-ol
CID 72867402
3-(2-ethylbutyl)-8-(imidazo[1,2-a]pyrimidine-2-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70724447
4-(imidazo[1,2-a]pyrimidine-2-carbonyl)-N-phenylmorpholine-2-carboxamide
CID 110246602
[(2R)-2-[(1R)-1-aminoethyl]piperidin-1-yl]-imidazo[1,2-a]pyrimidin-2-ylmethanone
CID 125152678
(2R)-1-(imidazo[1,2-a]pyrimidine-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 119371770

Frequently Asked Questions

What is the IUPAC name of [(4aS,8aS)-4a-hydroxy-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-imidazo[1,2-a]pyrimidin-2-ylmethanone?
The IUPAC name of [(4aS,8aS)-4a-hydroxy-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-imidazo[1,2-a]pyrimidin-2-ylmethanone (CID 133122092) is [(4aS,8aS)-4a-hydroxy-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-imidazo[1,2-a]pyrimidin-2-ylmethanone.
What is the SMILES notation for [(4aS,8aS)-4a-hydroxy-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-imidazo[1,2-a]pyrimidin-2-ylmethanone?
The canonical SMILES for [(4aS,8aS)-4a-hydroxy-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-imidazo[1,2-a]pyrimidin-2-ylmethanone is CS(=O)(=O)N1CC[C@@]2(O)CCN(C(=O)c3cn4cccnc4n3)C[C@H]2C1.
What is the InChIKey of [(4aS,8aS)-4a-hydroxy-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-imidazo[1,2-a]pyrimidin-2-ylmethanone?
The InChIKey is XTOYTTKCPNHJDJ-LRDDRELGSA-N. The full InChI is InChI=1S/C16H21N5O4S/c1-26(24,25)21-8-4-16(23)3-7-19(9-12(16)10-21)14(22)13-11-20-6-2-5-17-15(20)18-13/h2,5-6,11-12,23H,3-4,7-10H2,1H3/t12-,16-/m0/s1.
What are the key properties of [(4aS,8aS)-4a-hydroxy-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-imidazo[1,2-a]pyrimidin-2-ylmethanone?
[(4aS,8aS)-4a-hydroxy-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-imidazo[1,2-a]pyrimidin-2-ylmethanone has a molecular weight of 379.44 g/mol, XLogP of -0.41, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aS)-4a-hydroxy-7-methylsulfonyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-imidazo[1,2-a]pyrimidin-2-ylmethanone is sourced from PubChem (CID 133122092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).