1-[(2S)-2-[4-[(4,6-dimethylpyrimidin-2-yl)amino]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone

C24H26FN5O2 — CID 95832698

IUPAC1-[(2S)-2-[4-[(4,6-dimethylpyrimidin-2-yl)amino]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone
SMILESCc1cc(Nc2nc(C)cc(C)n2)cc([C@@H]2CCCN2C(=O)COc2ccccc2F)n1
InChIInChI=1S/C24H26FN5O2/c1-15-11-16(2)28-24(27-15)29-18-12-17(3)26-20(13-18)21-8-6-10-30(21)23(31)14-32-22-9-5-4-7-19(22)25/h4-5,7,9,11-13,21H,6,8,10,14H2,1-3H3,(H,26,27,28,29)/t21-/m0/s1
InChIKeyKJBSYVYXDRMKBX-NRFANRHFSA-N
MW435.50 g/mol
LogP4.42
Rot. Bonds6

About 1-[(2S)-2-[4-[(4,6-dimethylpyrimidin-2-yl)amino]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone

1-[(2S)-2-[4-[(4,6-dimethylpyrimidin-2-yl)amino]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone (PubChem CID 95832698) has the molecular formula C24H26FN5O2 and a molecular weight of 435.50 g/mol. Its IUPAC name is 1-[(2S)-2-[4-[(4,6-dimethylpyrimidin-2-yl)amino]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone.

Molecular Properties

Compound Name1-[(2S)-2-[4-[(4,6-dimethylpyrimidin-2-yl)amino]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone
PubChem CID95832698
Molecular FormulaC24H26FN5O2
Molecular Weight435.50 g/mol
Exact Mass435.21
IUPAC Name1-[(2S)-2-[4-[(4,6-dimethylpyrimidin-2-yl)amino]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone
SMILESCc1cc(Nc2nc(C)cc(C)n2)cc([C@@H]2CCCN2C(=O)COc2ccccc2F)n1
InChIInChI=1S/C24H26FN5O2/c1-15-11-16(2)28-24(27-15)29-18-12-17(3)26-20(13-18)21-8-6-10-30(21)23(31)14-32-22-9-5-4-7-19(22)25/h4-5,7,9,11-13,21H,6,8,10,14H2,1-3H3,(H,26,27,28,29)/t21-/m0/s1
InChIKeyKJBSYVYXDRMKBX-NRFANRHFSA-N
XLogP4.42
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2,4-difluorophenoxy)-1-[(2R)-2-[6-methyl-4-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]ethanone
CID 95832743
1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone
CID 86951335
1-[(2S)-2-[4-[(4,6-dimethylpyrimidin-2-yl)amino]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-2-(1-hydroxycyclohexyl)ethanone
CID 95832778
2-(2-fluorophenoxy)-1-[(2S)-2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]ethanone
CID 124965516
1-[(2S)-2-[4-[(5-fluoro-2-pyridinyl)amino]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-2-(1-hydroxycyclohexyl)ethanone
CID 95832776
1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone
CID 40815012
2-(2-fluorophenoxy)-1-[(2S)-2-(5-methyl-1,2,4-oxadiazol-3-yl)azepan-1-yl]ethanone
CID 97345444
2-(2-fluorophenoxy)-1-[(2R)-2-(3-methyl-1-phenylpyrazolo[5,4-b]pyridin-6-yl)pyrrolidin-1-yl]ethanone
CID 95834511
2-[(2-fluorophenyl)methyl-methylamino]-1-[(2R)-2-[6-methyl-4-(1,3-thiazol-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]ethanone
CID 95832847
[(2S)-2-[4-[(4,6-dimethylpyrimidin-2-yl)amino]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 95832696
2-(2-fluorophenoxy)-1-(2-pyrazolo[1,5-a]pyrimidin-5-ylpiperidin-1-yl)ethanone
CID 110118435
2-(4-fluorophenyl)-1-[(2R)-2-[6-methyl-4-[(4-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]ethanone
CID 95832661

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[4-[(4,6-dimethylpyrimidin-2-yl)amino]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone?
The IUPAC name of 1-[(2S)-2-[4-[(4,6-dimethylpyrimidin-2-yl)amino]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone (CID 95832698) is 1-[(2S)-2-[4-[(4,6-dimethylpyrimidin-2-yl)amino]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone.
What is the SMILES notation for 1-[(2S)-2-[4-[(4,6-dimethylpyrimidin-2-yl)amino]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone?
The canonical SMILES for 1-[(2S)-2-[4-[(4,6-dimethylpyrimidin-2-yl)amino]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone is Cc1cc(Nc2nc(C)cc(C)n2)cc([C@@H]2CCCN2C(=O)COc2ccccc2F)n1.
What is the InChIKey of 1-[(2S)-2-[4-[(4,6-dimethylpyrimidin-2-yl)amino]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone?
The InChIKey is KJBSYVYXDRMKBX-NRFANRHFSA-N. The full InChI is InChI=1S/C24H26FN5O2/c1-15-11-16(2)28-24(27-15)29-18-12-17(3)26-20(13-18)21-8-6-10-30(21)23(31)14-32-22-9-5-4-7-19(22)25/h4-5,7,9,11-13,21H,6,8,10,14H2,1-3H3,(H,26,27,28,29)/t21-/m0/s1.
What are the key properties of 1-[(2S)-2-[4-[(4,6-dimethylpyrimidin-2-yl)amino]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone?
1-[(2S)-2-[4-[(4,6-dimethylpyrimidin-2-yl)amino]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone has a molecular weight of 435.50 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[4-[(4,6-dimethylpyrimidin-2-yl)amino]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone is sourced from PubChem (CID 95832698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).