2-[(4S)-2-[[6-[ethyl-[(4-pyrazol-1-ylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]-4-hydroxy-6-azaspiro[2.5]octan-6-yl]acetamide

C25H31FN8O2 — CID 156792560

IUPAC2-[(4S)-2-[[6-[ethyl-[(4-pyrazol-1-ylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]-4-hydroxy-6-azaspiro[2.5]octan-6-yl]acetamide
SMILESCCN(Cc1ccc(-n2cccn2)cc1)c1ncnc(NC2CC23CCN(CC(N)=O)C[C@H]3O)c1F
InChIInChI=1S/C25H31FN8O2/c1-2-33(13-17-4-6-18(7-5-17)34-10-3-9-30-34)24-22(26)23(28-16-29-24)31-19-12-25(19)8-11-32(14-20(25)35)15-21(27)36/h3-7,9-10,16,19-20,35H,2,8,11-15H2,1H3,(H2,27,36)(H,28,29,31)/t19?,20-,25?/m1/s1
InChIKeyHKQAWZIBYNXVKR-ABGUIGEDSA-N
MW494.58 g/mol
LogP1.55
Rot. Bonds9

About 2-[(4S)-2-[[6-[ethyl-[(4-pyrazol-1-ylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]-4-hydroxy-6-azaspiro[2.5]octan-6-yl]acetamide

2-[(4S)-2-[[6-[ethyl-[(4-pyrazol-1-ylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]-4-hydroxy-6-azaspiro[2.5]octan-6-yl]acetamide (PubChem CID 156792560) has the molecular formula C25H31FN8O2 and a molecular weight of 494.58 g/mol. Its IUPAC name is 2-[(4S)-2-[[6-[ethyl-[(4-pyrazol-1-ylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]-4-hydroxy-6-azaspiro[2.5]octan-6-yl]acetamide.

Molecular Properties

Compound Name2-[(4S)-2-[[6-[ethyl-[(4-pyrazol-1-ylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]-4-hydroxy-6-azaspiro[2.5]octan-6-yl]acetamide
PubChem CID156792560
Molecular FormulaC25H31FN8O2
Molecular Weight494.58 g/mol
Exact Mass494.26
IUPAC Name2-[(4S)-2-[[6-[ethyl-[(4-pyrazol-1-ylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]-4-hydroxy-6-azaspiro[2.5]octan-6-yl]acetamide
SMILESCCN(Cc1ccc(-n2cccn2)cc1)c1ncnc(NC2CC23CCN(CC(N)=O)C[C@H]3O)c1F
InChIInChI=1S/C25H31FN8O2/c1-2-33(13-17-4-6-18(7-5-17)34-10-3-9-30-34)24-22(26)23(28-16-29-24)31-19-12-25(19)8-11-32(14-20(25)35)15-21(27)36/h3-7,9-10,16,19-20,35H,2,8,11-15H2,1H3,(H2,27,36)(H,28,29,31)/t19?,20-,25?/m1/s1
InChIKeyHKQAWZIBYNXVKR-ABGUIGEDSA-N
XLogP1.55
TPSA125.43 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.58
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[(4S)-2-[[6-[ethyl-[(4-pyrazol-1-ylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]-4-hydroxy-6-azaspiro[2.5]octan-6-yl]acetamide with MolForge

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Related Compounds

2-[(4R)-4-[[4-[cyclopropyl-[(4-pyrazol-1-ylphenyl)methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide
CID 156872141
2-[(3S)-4-[[[6-[(2,6-dichlorophenyl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 156511790
2-[4-[[6-[cyclopropyl-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]oxy-3-hydroxypiperidin-1-yl]acetamide
CID 156519614
2-[4-[[[6-[[(3S)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 166771452
2-[(3S,4S)-4-[[[6-[(2,2-difluorospiro[2.5]octan-6-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 156872283
2-[4-[[4-[cyclopropyl-[(4-pyrazol-1-ylphenyl)methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 156872188
2-[(3R)-4-[[[6-[ethyl-[(2S)-2-ethyl-6,6,6-trifluoro-5-methylhexyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide
CID 156872266
2-[(3R,4R)-4-[[4-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 156872055
2-[(3S,4S)-4-[[[6-[(4-cyanophenyl)methyl-methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 156511772
2-[(3S,4S)-4-[[[6-[cyclopropyl-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 158506175
2-[(3R,4R)-4-[[[6-[ethyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 156872275
1-[(3R)-4-[[4-[ethyl-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one
CID 167568110

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-2-[[6-[ethyl-[(4-pyrazol-1-ylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]-4-hydroxy-6-azaspiro[2.5]octan-6-yl]acetamide?
The IUPAC name of 2-[(4S)-2-[[6-[ethyl-[(4-pyrazol-1-ylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]-4-hydroxy-6-azaspiro[2.5]octan-6-yl]acetamide (CID 156792560) is 2-[(4S)-2-[[6-[ethyl-[(4-pyrazol-1-ylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]-4-hydroxy-6-azaspiro[2.5]octan-6-yl]acetamide.
What is the SMILES notation for 2-[(4S)-2-[[6-[ethyl-[(4-pyrazol-1-ylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]-4-hydroxy-6-azaspiro[2.5]octan-6-yl]acetamide?
The canonical SMILES for 2-[(4S)-2-[[6-[ethyl-[(4-pyrazol-1-ylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]-4-hydroxy-6-azaspiro[2.5]octan-6-yl]acetamide is CCN(Cc1ccc(-n2cccn2)cc1)c1ncnc(NC2CC23CCN(CC(N)=O)C[C@H]3O)c1F.
What is the InChIKey of 2-[(4S)-2-[[6-[ethyl-[(4-pyrazol-1-ylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]-4-hydroxy-6-azaspiro[2.5]octan-6-yl]acetamide?
The InChIKey is HKQAWZIBYNXVKR-ABGUIGEDSA-N. The full InChI is InChI=1S/C25H31FN8O2/c1-2-33(13-17-4-6-18(7-5-17)34-10-3-9-30-34)24-22(26)23(28-16-29-24)31-19-12-25(19)8-11-32(14-20(25)35)15-21(27)36/h3-7,9-10,16,19-20,35H,2,8,11-15H2,1H3,(H2,27,36)(H,28,29,31)/t19?,20-,25?/m1/s1.
What are the key properties of 2-[(4S)-2-[[6-[ethyl-[(4-pyrazol-1-ylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]-4-hydroxy-6-azaspiro[2.5]octan-6-yl]acetamide?
2-[(4S)-2-[[6-[ethyl-[(4-pyrazol-1-ylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]-4-hydroxy-6-azaspiro[2.5]octan-6-yl]acetamide has a molecular weight of 494.58 g/mol, XLogP of 1.55, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-2-[[6-[ethyl-[(4-pyrazol-1-ylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]-4-hydroxy-6-azaspiro[2.5]octan-6-yl]acetamide is sourced from PubChem (CID 156792560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).