methyl (2S)-1-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(piperidin-3-ylamino)pyrimidin-4-yl]pyrrolidine-2-carboxylate

C22H26FN7O2 — CID 163960431

IUPACmethyl (2S)-1-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(piperidin-3-ylamino)pyrimidin-4-yl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1c1cc(NC2CCCNC2)nc(-c2cnc3ccc(F)cn23)n1
InChIInChI=1S/C22H26FN7O2/c1-32-22(31)16-5-3-9-29(16)20-10-18(26-15-4-2-8-24-11-15)27-21(28-20)17-12-25-19-7-6-14(23)13-30(17)19/h6-7,10,12-13,15-16,24H,2-5,8-9,11H2,1H3,(H,26,27,28)/t15?,16-/m0/s1
InChIKeySGYJRCFNZYDOPE-LYKKTTPLSA-N
MW439.50 g/mol
LogP2.24
Rot. Bonds5

About methyl (2S)-1-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(piperidin-3-ylamino)pyrimidin-4-yl]pyrrolidine-2-carboxylate

methyl (2S)-1-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(piperidin-3-ylamino)pyrimidin-4-yl]pyrrolidine-2-carboxylate (PubChem CID 163960431) has the molecular formula C22H26FN7O2 and a molecular weight of 439.50 g/mol. Its IUPAC name is methyl (2S)-1-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(piperidin-3-ylamino)pyrimidin-4-yl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(piperidin-3-ylamino)pyrimidin-4-yl]pyrrolidine-2-carboxylate
PubChem CID163960431
Molecular FormulaC22H26FN7O2
Molecular Weight439.50 g/mol
Exact Mass439.21
IUPAC Namemethyl (2S)-1-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(piperidin-3-ylamino)pyrimidin-4-yl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1c1cc(NC2CCCNC2)nc(-c2cnc3ccc(F)cn23)n1
InChIInChI=1S/C22H26FN7O2/c1-32-22(31)16-5-3-9-29(16)20-10-18(26-15-4-2-8-24-11-15)27-21(28-20)17-12-25-19-7-6-14(23)13-30(17)19/h6-7,10,12-13,15-16,24H,2-5,8-9,11H2,1H3,(H,26,27,28)/t15?,16-/m0/s1
InChIKeySGYJRCFNZYDOPE-LYKKTTPLSA-N
XLogP2.24
TPSA96.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.50
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-(4-((4-imidazo(1,2-a)pyridin-3-ylpyrimidin-2-yl)amino)piperidin-1-yl)-N-methylacetamide
CID 24801863
ethyl (2S)-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidine-1-carbonyl]amino]pentanoate
CID 10597960
2-(6-Fluoroimidazo[1,2-a]pyridin-3-yl)-9-(tetrahydro-2H-pyran-4-yl)-7,9-dihydro-8H-purin-8-one
CID 54766726
Methyl (1-(6-((9-cyclopentyl-8-fluoro-9H-pyrido[4',3':4,5]pyrrolo[2,3-d]pyrimidin-2-yl)amino)-3-pyridinyl)-4-piperidinyl)acetate
CID 58300113
4-[2-[6-(Difluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]-3-methylpiperazine-2-carboxamide
CID 139344294
(2S,3S)-3-methyl-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazine-2-carboxamide
CID 139344459
(2R,3R)-3-methyl-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazine-2-carboxamide
CID 139344521
1-(2-Methoxyethyl)-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazine-2-carboxamide
CID 139344597
3-Methyl-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazine-2-carboxamide
CID 139344608
US11420970, Example 79
CID 164850501
methyl (2S)-2-[[4-(dimethylamino)-6-[[[(2S)-1-methoxy-3-(1-methylimidazol-4-yl)-1-oxopropan-2-yl]amino]methyl]-2-pyridinyl]methylamino]-3-(1-methylimidazol-4-yl)propanoate
CID 122185655
ethyl 2-[(3S)-3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]acetate
CID 162661572

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(piperidin-3-ylamino)pyrimidin-4-yl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(piperidin-3-ylamino)pyrimidin-4-yl]pyrrolidine-2-carboxylate (CID 163960431) is methyl (2S)-1-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(piperidin-3-ylamino)pyrimidin-4-yl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(piperidin-3-ylamino)pyrimidin-4-yl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(piperidin-3-ylamino)pyrimidin-4-yl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1c1cc(NC2CCCNC2)nc(-c2cnc3ccc(F)cn23)n1.
What is the InChIKey of methyl (2S)-1-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(piperidin-3-ylamino)pyrimidin-4-yl]pyrrolidine-2-carboxylate?
The InChIKey is SGYJRCFNZYDOPE-LYKKTTPLSA-N. The full InChI is InChI=1S/C22H26FN7O2/c1-32-22(31)16-5-3-9-29(16)20-10-18(26-15-4-2-8-24-11-15)27-21(28-20)17-12-25-19-7-6-14(23)13-30(17)19/h6-7,10,12-13,15-16,24H,2-5,8-9,11H2,1H3,(H,26,27,28)/t15?,16-/m0/s1.
What are the key properties of methyl (2S)-1-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(piperidin-3-ylamino)pyrimidin-4-yl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(piperidin-3-ylamino)pyrimidin-4-yl]pyrrolidine-2-carboxylate has a molecular weight of 439.50 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(piperidin-3-ylamino)pyrimidin-4-yl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 163960431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).