[(4aS,8aS)-7-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol

C18H28FN5O2 — CID 135119629

IUPAC[(4aS,8aS)-7-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol
SMILESCN1CCC[C@]2(CO)CCN(c3ncc(F)c(N4CCOCC4)n3)C[C@@H]12
InChIInChI=1S/C18H28FN5O2/c1-22-5-2-3-18(13-25)4-6-24(12-15(18)22)17-20-11-14(19)16(21-17)23-7-9-26-10-8-23/h11,15,25H,2-10,12-13H2,1H3/t15-,18-/m1/s1
InChIKeyFCLKQQUCZDWMSW-CRAIPNDOSA-N
MW365.45 g/mol
LogP0.74
Rot. Bonds3

About [(4aS,8aS)-7-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol

[(4aS,8aS)-7-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol (PubChem CID 135119629) has the molecular formula C18H28FN5O2 and a molecular weight of 365.45 g/mol. Its IUPAC name is [(4aS,8aS)-7-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol.

Molecular Properties

Compound Name[(4aS,8aS)-7-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol
PubChem CID135119629
Molecular FormulaC18H28FN5O2
Molecular Weight365.45 g/mol
Exact Mass365.22
IUPAC Name[(4aS,8aS)-7-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol
SMILESCN1CCC[C@]2(CO)CCN(c3ncc(F)c(N4CCOCC4)n3)C[C@@H]12
InChIInChI=1S/C18H28FN5O2/c1-22-5-2-3-18(13-25)4-6-24(12-15(18)22)17-20-11-14(19)16(21-17)23-7-9-26-10-8-23/h11,15,25H,2-10,12-13H2,1H3/t15-,18-/m1/s1
InChIKeyFCLKQQUCZDWMSW-CRAIPNDOSA-N
XLogP0.74
TPSA64.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(4aS,8aS)-7-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol with MolForge

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Launch Full Analysis

Related Compounds

2-[(2S)-1-cyclopentyl-4-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)piperazin-2-yl]ethanol
CID 98770636
[4-[[(5-Fluoro-4-morpholin-4-ylpyrimidin-2-yl)-methylamino]methyl]oxan-4-yl]methanol
CID 50981741
(4aS*,8aR*)-6-[5-fluoro-4-(4-morpholinyl)-2-pyrimidinyl]octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid
CID 56885920
2-{1-Cyclopentyl-4-[5-fluoro-4-(4-morpholinyl)-2-pyrimidinyl]-2-piperazinyl}ethanol
CID 70743374
[3-Allyl-1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)piperidin-3-yl]methanol
CID 70774214
{(3S*,5R*)-5-[(dimethylamino)methyl]-1-[5-fluoro-4-(4-morpholinyl)-2-pyrimidinyl]-3-piperidinyl}methanol
CID 72849221
7-(5-Fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-oxa-7-azaspiro[4.5]decane
CID 72892272
6-(5-Fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid
CID 76423766
2-[(2R)-1-cyclopentyl-4-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)piperazin-2-yl]ethanol
CID 95872548
[(3R)-1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-3-prop-2-enylpiperidin-3-yl]methanol
CID 97148211
[(3S)-1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-3-prop-2-enylpiperidin-3-yl]methanol
CID 97148212
(5S)-9-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-oxa-9-azaspiro[4.5]decane
CID 97277959

Frequently Asked Questions

What is the IUPAC name of [(4aS,8aS)-7-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol?
The IUPAC name of [(4aS,8aS)-7-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol (CID 135119629) is [(4aS,8aS)-7-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol.
What is the SMILES notation for [(4aS,8aS)-7-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol?
The canonical SMILES for [(4aS,8aS)-7-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol is CN1CCC[C@]2(CO)CCN(c3ncc(F)c(N4CCOCC4)n3)C[C@@H]12.
What is the InChIKey of [(4aS,8aS)-7-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol?
The InChIKey is FCLKQQUCZDWMSW-CRAIPNDOSA-N. The full InChI is InChI=1S/C18H28FN5O2/c1-22-5-2-3-18(13-25)4-6-24(12-15(18)22)17-20-11-14(19)16(21-17)23-7-9-26-10-8-23/h11,15,25H,2-10,12-13H2,1H3/t15-,18-/m1/s1.
What are the key properties of [(4aS,8aS)-7-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol?
[(4aS,8aS)-7-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol has a molecular weight of 365.45 g/mol, XLogP of 0.74, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aS)-7-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol is sourced from PubChem (CID 135119629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).