tert-butyl 4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperidine-1-carboxylate;deuterioethane;(3R)-3-methyl-4-[6-piperidin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine;2,2,2-trifluoroacetaldehyde

C51H67F3N12O5 — CID 160791976

IUPACtert-butyl 4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperidine-1-carboxylate;deuterioethane;(3R)-3-methyl-4-[6-piperidin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine;2,2,2-trifluoroacetaldehyde
SMILESC[C@@H]1COCCN1c1cc(C2CCN(C(=O)OC(C)(C)C)CC2)nc(-c2ccnc3[nH]ccc23)n1.C[C@@H]1COCCN1c1cc(C2CCNCC2)nc(-c2ccnc3[nH]ccc23)n1.O=CC(F)(F)F.[2H]CC
InChIInChI=1S/C26H34N6O3.C21H26N6O.C2HF3O.C2H6/c1-17-16-34-14-13-32(17)22-15-21(18-7-11-31(12-8-18)25(33)35-26(2,3)4)29-24(30-22)20-6-10-28-23-19(20)5-9-27-23;1-14-13-28-11-10-27(14)19-12-18(15-2-6-22-7-3-15)25-21(26-19)17-5-9-24-20-16(17)4-8-23-20;3-2(4,5)1-6;1-2/h5-6,9-10,15,17-18H,7-8,11-14,16H2,1-4H3,(H,27,28);4-5,8-9,12,14-15,22H,2-3,6-7,10-11,13H2,1H3,(H,23,24);1H;1-2H3/t17-;14-;;/m11../s1/i;;;1D
InChIKeySBYDMRNUZANWBD-IPUFTUDRSA-N
MW986.18 g/mol
LogP8.85
Rot. Bonds6

About tert-butyl 4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperidine-1-carboxylate;deuterioethane;(3R)-3-methyl-4-[6-piperidin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine;2,2,2-trifluoroacetaldehyde

tert-butyl 4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperidine-1-carboxylate;deuterioethane;(3R)-3-methyl-4-[6-piperidin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine;2,2,2-trifluoroacetaldehyde (PubChem CID 160791976) has the molecular formula C51H67F3N12O5 and a molecular weight of 986.18 g/mol. Its IUPAC name is tert-butyl 4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperidine-1-carboxylate;deuterioethane;(3R)-3-methyl-4-[6-piperidin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Nametert-butyl 4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperidine-1-carboxylate;deuterioethane;(3R)-3-methyl-4-[6-piperidin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine;2,2,2-trifluoroacetaldehyde
PubChem CID160791976
Molecular FormulaC51H67F3N12O5
Molecular Weight986.18 g/mol
Exact Mass985.54
IUPAC Nametert-butyl 4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperidine-1-carboxylate;deuterioethane;(3R)-3-methyl-4-[6-piperidin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine;2,2,2-trifluoroacetaldehyde
SMILESC[C@@H]1COCCN1c1cc(C2CCN(C(=O)OC(C)(C)C)CC2)nc(-c2ccnc3[nH]ccc23)n1.C[C@@H]1COCCN1c1cc(C2CCNCC2)nc(-c2ccnc3[nH]ccc23)n1.O=CC(F)(F)F.[2H]CC
InChIInChI=1S/C26H34N6O3.C21H26N6O.C2HF3O.C2H6/c1-17-16-34-14-13-32(17)22-15-21(18-7-11-31(12-8-18)25(33)35-26(2,3)4)29-24(30-22)20-6-10-28-23-19(20)5-9-27-23;1-14-13-28-11-10-27(14)19-12-18(15-2-6-22-7-3-15)25-21(26-19)17-5-9-24-20-16(17)4-8-23-20;3-2(4,5)1-6;1-2/h5-6,9-10,15,17-18H,7-8,11-14,16H2,1-4H3,(H,27,28);4-5,8-9,12,14-15,22H,2-3,6-7,10-11,13H2,1H3,(H,23,24);1H;1-2H3/t17-;14-;;/m11../s1/i;;;1D
InChIKeySBYDMRNUZANWBD-IPUFTUDRSA-N
XLogP8.85
TPSA192.50 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500986.18
LogP ≤ 58.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperidine-1-carboxylate;deuterioethane;(3R)-3-methyl-4-[6-piperidin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine;2,2,2-trifluoroacetaldehyde with MolForge

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Related Compounds

US10399987, Example 32
CID 126537541
N-[(1R,3S)-3-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]morpholine-4-carboxamide
CID 118708564
(4S)-3-[2-[[(1R)-1-[4-methyl-5-[2-(trifluoromethyl)-4-pyridinyl]-2-pyridinyl]ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 155513757
(3S)-3-methyl-4-[2-[(3S)-3-methylmorpholin-4-yl]-7-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrido[2,3-d]pyrimidin-4-yl]morpholine
CID 59703475
(3S)-3-methyl-4-[2-[(3S)-3-methylmorpholin-4-yl]-8-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7H-purin-6-yl]morpholine
CID 60148746
(3S)-4-[2-(4,4-difluoropiperidin-1-yl)-8-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7H-purin-6-yl]-3-methylmorpholine
CID 68198075
(4S)-4-propan-2-yl-3-[2-[[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 89479429
(4S)-4-propan-2-yl-3-[2-[1-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 89489827
4-[6-(6-fluoro-2-methyl-3-pyridinyl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine
CID 139406186
tert-butyl 4-[[6-[[5-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate
CID 166630460
tert-butyl 4-[6-[[5-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
CID 166634959
(4S)-4-propan-2-yl-3-[2-[[(1R)-1-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 91824844

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperidine-1-carboxylate;deuterioethane;(3R)-3-methyl-4-[6-piperidin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine;2,2,2-trifluoroacetaldehyde?
The IUPAC name of tert-butyl 4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperidine-1-carboxylate;deuterioethane;(3R)-3-methyl-4-[6-piperidin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine;2,2,2-trifluoroacetaldehyde (CID 160791976) is tert-butyl 4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperidine-1-carboxylate;deuterioethane;(3R)-3-methyl-4-[6-piperidin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for tert-butyl 4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperidine-1-carboxylate;deuterioethane;(3R)-3-methyl-4-[6-piperidin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for tert-butyl 4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperidine-1-carboxylate;deuterioethane;(3R)-3-methyl-4-[6-piperidin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine;2,2,2-trifluoroacetaldehyde is C[C@@H]1COCCN1c1cc(C2CCN(C(=O)OC(C)(C)C)CC2)nc(-c2ccnc3[nH]ccc23)n1.C[C@@H]1COCCN1c1cc(C2CCNCC2)nc(-c2ccnc3[nH]ccc23)n1.O=CC(F)(F)F.[2H]CC.
What is the InChIKey of tert-butyl 4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperidine-1-carboxylate;deuterioethane;(3R)-3-methyl-4-[6-piperidin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine;2,2,2-trifluoroacetaldehyde?
The InChIKey is SBYDMRNUZANWBD-IPUFTUDRSA-N. The full InChI is InChI=1S/C26H34N6O3.C21H26N6O.C2HF3O.C2H6/c1-17-16-34-14-13-32(17)22-15-21(18-7-11-31(12-8-18)25(33)35-26(2,3)4)29-24(30-22)20-6-10-28-23-19(20)5-9-27-23;1-14-13-28-11-10-27(14)19-12-18(15-2-6-22-7-3-15)25-21(26-19)17-5-9-24-20-16(17)4-8-23-20;3-2(4,5)1-6;1-2/h5-6,9-10,15,17-18H,7-8,11-14,16H2,1-4H3,(H,27,28);4-5,8-9,12,14-15,22H,2-3,6-7,10-11,13H2,1H3,(H,23,24);1H;1-2H3/t17-;14-;;/m11../s1/i;;;1D.
What are the key properties of tert-butyl 4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperidine-1-carboxylate;deuterioethane;(3R)-3-methyl-4-[6-piperidin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine;2,2,2-trifluoroacetaldehyde?
tert-butyl 4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperidine-1-carboxylate;deuterioethane;(3R)-3-methyl-4-[6-piperidin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine;2,2,2-trifluoroacetaldehyde has a molecular weight of 986.18 g/mol, XLogP of 8.85, 6 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]piperidine-1-carboxylate;deuterioethane;(3R)-3-methyl-4-[6-piperidin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 160791976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).