tert-butyl 4-[4-[4-amino-2-[(3R)-3-[[2-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carbonyl]phenyl]piperazine-1-carbonyl]piperidine-1-carboxylate

C39H58ClN9O5Si — CID 178081944

IUPACtert-butyl 4-[4-[4-amino-2-[(3R)-3-[[2-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carbonyl]phenyl]piperazine-1-carbonyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)N2CCN(c3ccc(N)cc3C(=O)N3CCC[C@@H](Nc4nc(Cl)nc5c4ccn5COCC[Si](C)(C)C)C3)CC2)CC1
InChIInChI=1S/C39H58ClN9O5Si/c1-39(2,3)54-38(52)47-15-11-27(12-16-47)35(50)46-20-18-45(19-21-46)32-10-9-28(41)24-31(32)36(51)48-14-7-8-29(25-48)42-33-30-13-17-49(34(30)44-37(40)43-33)26-53-22-23-55(4,5)6/h9-10,13,17,24,27,29H,7-8,11-12,14-16,18-23,25-26,41H2,1-6H3,(H,42,43,44)/t29-/m1/s1
InChIKeyZUTCFANWIHCCDM-GDLZYMKVSA-N
MW796.49 g/mol
LogP5.99
Rot. Bonds10

About tert-butyl 4-[4-[4-amino-2-[(3R)-3-[[2-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carbonyl]phenyl]piperazine-1-carbonyl]piperidine-1-carboxylate

tert-butyl 4-[4-[4-amino-2-[(3R)-3-[[2-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carbonyl]phenyl]piperazine-1-carbonyl]piperidine-1-carboxylate (PubChem CID 178081944) has the molecular formula C39H58ClN9O5Si and a molecular weight of 796.49 g/mol. Its IUPAC name is tert-butyl 4-[4-[4-amino-2-[(3R)-3-[[2-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carbonyl]phenyl]piperazine-1-carbonyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[4-amino-2-[(3R)-3-[[2-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carbonyl]phenyl]piperazine-1-carbonyl]piperidine-1-carboxylate
PubChem CID178081944
Molecular FormulaC39H58ClN9O5Si
Molecular Weight796.49 g/mol
Exact Mass795.40
IUPAC Nametert-butyl 4-[4-[4-amino-2-[(3R)-3-[[2-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carbonyl]phenyl]piperazine-1-carbonyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)N2CCN(c3ccc(N)cc3C(=O)N3CCC[C@@H](Nc4nc(Cl)nc5c4ccn5COCC[Si](C)(C)C)C3)CC2)CC1
InChIInChI=1S/C39H58ClN9O5Si/c1-39(2,3)54-38(52)47-15-11-27(12-16-47)35(50)46-20-18-45(19-21-46)32-10-9-28(41)24-31(32)36(51)48-14-7-8-29(25-48)42-33-30-13-17-49(34(30)44-37(40)43-33)26-53-22-23-55(4,5)6/h9-10,13,17,24,27,29H,7-8,11-12,14-16,18-23,25-26,41H2,1-6H3,(H,42,43,44)/t29-/m1/s1
InChIKeyZUTCFANWIHCCDM-GDLZYMKVSA-N
XLogP5.99
TPSA151.39 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500796.49
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze tert-butyl 4-[4-[4-amino-2-[(3R)-3-[[2-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carbonyl]phenyl]piperazine-1-carbonyl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 3-[[5-formyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate
CID 58078671
2-[4-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]-1,3-oxazole-5-carboxylic acid
CID 155634612
tert-butyl 3-[[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]carbamoylamino]azepane-1-carboxylate
CID 67385442
tert-butyl (3R)-3-[[5-(2-methyl-1,3-thiazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate
CID 155634625
tert-butyl (3R)-3-[[5-(cyclopropylmethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 153450172
tert-butyl 3-[[[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]carbamoylamino]methyl]piperidine-1-carboxylate
CID 67385024
tert-butyl 3-[[1-(2-trimethylsilylethoxymethyl)pyrrol-3-yl]amino]piperidine-1-carboxylate
CID 175182585
tert-butyl (3R)-3-[[5-bromo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 140780943
tert-butyl (3R,4R)-4-methyl-3-[10-(2-trimethylsilylethoxymethyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidine-1-carboxylate
CID 58078504
tert-butyl 4-[2-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]ethyl]piperidine-1-carboxylate
CID 153397556
tert-butyl 4-[2-[[4-methoxy-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-pyridinyl]piperazine-1-carboxylate
CID 171795721
2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid
CID 123215679

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[4-amino-2-[(3R)-3-[[2-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carbonyl]phenyl]piperazine-1-carbonyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[4-amino-2-[(3R)-3-[[2-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carbonyl]phenyl]piperazine-1-carbonyl]piperidine-1-carboxylate (CID 178081944) is tert-butyl 4-[4-[4-amino-2-[(3R)-3-[[2-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carbonyl]phenyl]piperazine-1-carbonyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[4-amino-2-[(3R)-3-[[2-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carbonyl]phenyl]piperazine-1-carbonyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[4-amino-2-[(3R)-3-[[2-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carbonyl]phenyl]piperazine-1-carbonyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)N2CCN(c3ccc(N)cc3C(=O)N3CCC[C@@H](Nc4nc(Cl)nc5c4ccn5COCC[Si](C)(C)C)C3)CC2)CC1.
What is the InChIKey of tert-butyl 4-[4-[4-amino-2-[(3R)-3-[[2-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carbonyl]phenyl]piperazine-1-carbonyl]piperidine-1-carboxylate?
The InChIKey is ZUTCFANWIHCCDM-GDLZYMKVSA-N. The full InChI is InChI=1S/C39H58ClN9O5Si/c1-39(2,3)54-38(52)47-15-11-27(12-16-47)35(50)46-20-18-45(19-21-46)32-10-9-28(41)24-31(32)36(51)48-14-7-8-29(25-48)42-33-30-13-17-49(34(30)44-37(40)43-33)26-53-22-23-55(4,5)6/h9-10,13,17,24,27,29H,7-8,11-12,14-16,18-23,25-26,41H2,1-6H3,(H,42,43,44)/t29-/m1/s1.
What are the key properties of tert-butyl 4-[4-[4-amino-2-[(3R)-3-[[2-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carbonyl]phenyl]piperazine-1-carbonyl]piperidine-1-carboxylate?
tert-butyl 4-[4-[4-amino-2-[(3R)-3-[[2-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carbonyl]phenyl]piperazine-1-carbonyl]piperidine-1-carboxylate has a molecular weight of 796.49 g/mol, XLogP of 5.99, 10 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-amino-2-[(3R)-3-[[2-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carbonyl]phenyl]piperazine-1-carbonyl]piperidine-1-carboxylate is sourced from PubChem (CID 178081944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).