tert-butyl 4-[4-[4-[[6-[[2-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carbonyl]amino]piperidin-1-yl]butyl]piperidine-1-carboxylate

C40H60FN9O4 — CID 142607728

IUPACtert-butyl 4-[4-[4-[[6-[[2-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carbonyl]amino]piperidin-1-yl]butyl]piperidine-1-carboxylate
SMILESCO[C@H]1CCN(c2nccc(Nc3cc4c(cn3)c(C(=O)NC3CCN(CCCCC5CCN(C(=O)OC(C)(C)C)CC5)CC3)cn4C(C)C)n2)C[C@H]1F
InChIInChI=1S/C40H60FN9O4/c1-27(2)50-25-31(30-24-43-36(23-33(30)50)45-35-10-16-42-38(46-35)49-22-15-34(53-6)32(41)26-49)37(51)44-29-13-18-47(19-14-29)17-8-7-9-28-11-20-48(21-12-28)39(52)54-40(3,4)5/h10,16,23-25,27-29,32,34H,7-9,11-15,17-22,26H2,1-6H3,(H,44,51)(H,42,43,45,46)/t32-,34+/m1/s1
InChIKeyMKVOWHIWQBUXCT-CWTKIQHKSA-N
MW749.98 g/mol
LogP6.73
Rot. Bonds12

About tert-butyl 4-[4-[4-[[6-[[2-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carbonyl]amino]piperidin-1-yl]butyl]piperidine-1-carboxylate

tert-butyl 4-[4-[4-[[6-[[2-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carbonyl]amino]piperidin-1-yl]butyl]piperidine-1-carboxylate (PubChem CID 142607728) has the molecular formula C40H60FN9O4 and a molecular weight of 749.98 g/mol. Its IUPAC name is tert-butyl 4-[4-[4-[[6-[[2-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carbonyl]amino]piperidin-1-yl]butyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[4-[[6-[[2-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carbonyl]amino]piperidin-1-yl]butyl]piperidine-1-carboxylate
PubChem CID142607728
Molecular FormulaC40H60FN9O4
Molecular Weight749.98 g/mol
Exact Mass749.48
IUPAC Nametert-butyl 4-[4-[4-[[6-[[2-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carbonyl]amino]piperidin-1-yl]butyl]piperidine-1-carboxylate
SMILESCO[C@H]1CCN(c2nccc(Nc3cc4c(cn3)c(C(=O)NC3CCN(CCCCC5CCN(C(=O)OC(C)(C)C)CC5)CC3)cn4C(C)C)n2)C[C@H]1F
InChIInChI=1S/C40H60FN9O4/c1-27(2)50-25-31(30-24-43-36(23-33(30)50)45-35-10-16-42-38(46-35)49-22-15-34(53-6)32(41)26-49)37(51)44-29-13-18-47(19-14-29)17-8-7-9-28-11-20-48(21-12-28)39(52)54-40(3,4)5/h10,16,23-25,27-29,32,34H,7-9,11-15,17-22,26H2,1-6H3,(H,44,51)(H,42,43,45,46)/t32-,34+/m1/s1
InChIKeyMKVOWHIWQBUXCT-CWTKIQHKSA-N
XLogP6.73
TPSA129.98 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500749.98
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl 4-[4-[4-[[6-[[2-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carbonyl]amino]piperidin-1-yl]butyl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[4-[[6-[[2-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carbonyl]amino]piperidin-1-yl]butyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[4-[[6-[[2-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carbonyl]amino]piperidin-1-yl]butyl]piperidine-1-carboxylate (CID 142607728) is tert-butyl 4-[4-[4-[[6-[[2-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carbonyl]amino]piperidin-1-yl]butyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[4-[[6-[[2-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carbonyl]amino]piperidin-1-yl]butyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[4-[[6-[[2-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carbonyl]amino]piperidin-1-yl]butyl]piperidine-1-carboxylate is CO[C@H]1CCN(c2nccc(Nc3cc4c(cn3)c(C(=O)NC3CCN(CCCCC5CCN(C(=O)OC(C)(C)C)CC5)CC3)cn4C(C)C)n2)C[C@H]1F.
What is the InChIKey of tert-butyl 4-[4-[4-[[6-[[2-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carbonyl]amino]piperidin-1-yl]butyl]piperidine-1-carboxylate?
The InChIKey is MKVOWHIWQBUXCT-CWTKIQHKSA-N. The full InChI is InChI=1S/C40H60FN9O4/c1-27(2)50-25-31(30-24-43-36(23-33(30)50)45-35-10-16-42-38(46-35)49-22-15-34(53-6)32(41)26-49)37(51)44-29-13-18-47(19-14-29)17-8-7-9-28-11-20-48(21-12-28)39(52)54-40(3,4)5/h10,16,23-25,27-29,32,34H,7-9,11-15,17-22,26H2,1-6H3,(H,44,51)(H,42,43,45,46)/t32-,34+/m1/s1.
What are the key properties of tert-butyl 4-[4-[4-[[6-[[2-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carbonyl]amino]piperidin-1-yl]butyl]piperidine-1-carboxylate?
tert-butyl 4-[4-[4-[[6-[[2-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carbonyl]amino]piperidin-1-yl]butyl]piperidine-1-carboxylate has a molecular weight of 749.98 g/mol, XLogP of 6.73, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[4-[[6-[[2-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carbonyl]amino]piperidin-1-yl]butyl]piperidine-1-carboxylate is sourced from PubChem (CID 142607728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).