tert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate

C27H34FN7O4 — CID 86692693

IUPACtert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1c1cc(N[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)nc(-c2cnc3ccc(F)cn23)n1
InChIInChI=1S/C27H34FN7O4/c1-27(2,3)39-26(37)33-11-5-7-18(16-33)30-21-13-23(34-12-6-8-19(34)25(36)38-4)32-24(31-21)20-14-29-22-10-9-17(28)15-35(20)22/h9-10,13-15,18-19H,5-8,11-12,16H2,1-4H3,(H,30,31,32)/t18-,19+/m1/s1
InChIKeyBGJYUSHPBXOISG-MOPGFXCFSA-N
MW539.61 g/mol
LogP3.88
Rot. Bonds5

About tert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate

tert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 86692693) has the molecular formula C27H34FN7O4 and a molecular weight of 539.61 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate
PubChem CID86692693
Molecular FormulaC27H34FN7O4
Molecular Weight539.61 g/mol
Exact Mass539.27
IUPAC Nametert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1c1cc(N[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)nc(-c2cnc3ccc(F)cn23)n1
InChIInChI=1S/C27H34FN7O4/c1-27(2,3)39-26(37)33-11-5-7-18(16-33)30-21-13-23(34-12-6-8-19(34)25(36)38-4)32-24(31-21)20-14-29-22-10-9-17(28)15-35(20)22/h9-10,13-15,18-19H,5-8,11-12,16H2,1-4H3,(H,30,31,32)/t18-,19+/m1/s1
InChIKeyBGJYUSHPBXOISG-MOPGFXCFSA-N
XLogP3.88
TPSA114.19 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.61
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

ethyl (2S)-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidine-1-carbonyl]amino]pentanoate
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9-(2,2-dimethyloxan-4-yl)-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-7H-purin-8-one
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7-cyclopentyl-N,N-dimethyl-2-[[5-(2-oxo-1-oxa-3,9-diazaspiro[4.5]decan-3-yl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 53377721
7-cyclopentyl-N,N-dimethyl-2-[[5-[(5S)-2-oxo-1-oxa-3,9-diazaspiro[4.5]decan-3-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 53379127
7-cyclopentyl-N,N-dimethyl-2-[[5-[(5R)-2-oxo-1-oxa-3,9-diazaspiro[4.5]decan-3-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 67354017
7-cyclopentyl-N,N-dimethyl-2-[[5-(9-methyl-2-oxo-1-oxa-3,9-diazaspiro[4.5]decan-3-yl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide
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US20240166643, Example 86
CID 163367796
2-{[(Tert-butoxy)carbonyl]amino}-3-{imidazo[1,2-a]pyridin-3-yl}propanoic acid
CID 170881727

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate (CID 86692693) is tert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate is COC(=O)[C@@H]1CCCN1c1cc(N[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)nc(-c2cnc3ccc(F)cn23)n1.
What is the InChIKey of tert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate?
The InChIKey is BGJYUSHPBXOISG-MOPGFXCFSA-N. The full InChI is InChI=1S/C27H34FN7O4/c1-27(2,3)39-26(37)33-11-5-7-18(16-33)30-21-13-23(34-12-6-8-19(34)25(36)38-4)32-24(31-21)20-14-29-22-10-9-17(28)15-35(20)22/h9-10,13-15,18-19H,5-8,11-12,16H2,1-4H3,(H,30,31,32)/t18-,19+/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate?
tert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 539.61 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 86692693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).