tert-butyl 4-[4-[[5-amino-4-(4-methoxyanilino)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[[9-(4-methoxyphenyl)purin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate

C49H62N16O6 — CID 160786458

IUPACtert-butyl 4-[4-[[5-amino-4-(4-methoxyanilino)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[[9-(4-methoxyphenyl)purin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCOc1ccc(-n2cnc3cnc(Nc4cnn(C5CCN(C(=O)OC(C)(C)C)CC5)c4)nc32)cc1.COc1ccc(Nc2nc(Nc3cnn(C4CCN(C(=O)OC(C)(C)C)CC4)c3)ncc2N)cc1
InChIInChI=1S/C25H30N8O3.C24H32N8O3/c1-25(2,3)36-24(34)31-11-9-19(10-12-31)33-15-17(13-28-33)29-23-26-14-21-22(30-23)32(16-27-21)18-5-7-20(35-4)8-6-18;1-24(2,3)35-23(33)31-11-9-18(10-12-31)32-15-17(13-27-32)29-22-26-14-20(25)21(30-22)28-16-5-7-19(34-4)8-6-16/h5-8,13-16,19H,9-12H2,1-4H3,(H,26,29,30);5-8,13-15,18H,9-12,25H2,1-4H3,(H2,26,28,29,30)
InChIKeySBGTWICNDCYEJN-UHFFFAOYSA-N
MW971.14 g/mol
LogP8.66
Rot. Bonds11

About tert-butyl 4-[4-[[5-amino-4-(4-methoxyanilino)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[[9-(4-methoxyphenyl)purin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[[5-amino-4-(4-methoxyanilino)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[[9-(4-methoxyphenyl)purin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 160786458) has the molecular formula C49H62N16O6 and a molecular weight of 971.14 g/mol. Its IUPAC name is tert-butyl 4-[4-[[5-amino-4-(4-methoxyanilino)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[[9-(4-methoxyphenyl)purin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[5-amino-4-(4-methoxyanilino)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[[9-(4-methoxyphenyl)purin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID160786458
Molecular FormulaC49H62N16O6
Molecular Weight971.14 g/mol
Exact Mass970.50
IUPAC Nametert-butyl 4-[4-[[5-amino-4-(4-methoxyanilino)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[[9-(4-methoxyphenyl)purin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCOc1ccc(-n2cnc3cnc(Nc4cnn(C5CCN(C(=O)OC(C)(C)C)CC5)c4)nc32)cc1.COc1ccc(Nc2nc(Nc3cnn(C4CCN(C(=O)OC(C)(C)C)CC4)c3)ncc2N)cc1
InChIInChI=1S/C25H30N8O3.C24H32N8O3/c1-25(2,3)36-24(34)31-11-9-19(10-12-31)33-15-17(13-28-33)29-23-26-14-21-22(30-23)32(16-27-21)18-5-7-20(35-4)8-6-18;1-24(2,3)35-23(33)31-11-9-18(10-12-31)32-15-17(13-27-32)29-22-26-14-20(25)21(30-22)28-16-5-7-19(34-4)8-6-16/h5-8,13-16,19H,9-12H2,1-4H3,(H,26,29,30);5-8,13-15,18H,9-12,25H2,1-4H3,(H2,26,28,29,30)
InChIKeySBGTWICNDCYEJN-UHFFFAOYSA-N
XLogP8.66
TPSA244.67 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds11
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500971.14
LogP ≤ 58.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Analyze tert-butyl 4-[4-[[5-amino-4-(4-methoxyanilino)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[[9-(4-methoxyphenyl)purin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

3-(4-methoxyphenyl)-~{N}-[(3~{R})-1-pyridin-4-ylpyrrolidin-3-yl]-[1,2,3]triazolo[4,5-d]pyrimidin-5-amine
CID 86278982
3-[2-[4-[4-(2-Methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-8-pyridin-2-yl-[1,2,4]triazolo[5,1-f]purin-5-amine
CID 10118562
3-(4-ethoxyphenyl)-N-(1-(1-methylpiperidin-4-yl)-1H-pyrazol-4-yl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-5-amine
CID 71667612
N-[5-[2-[3-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]-2-methoxyphenyl]prop-2-enamide
CID 127050549
3-(4-methoxyphenyl)-N-[(3S)-1-pyridin-4-ylpyrrolidin-3-yl]triazolo[4,5-d]pyrimidin-5-amine
CID 90389713
US10336761, Example 108
CID 135262360
N-(4-methoxyphenyl)-6-(1-methyl-1H-pyrazol-3-yl)imidazo[1,2-a]pyrazin-8-amine
CID 52945317
3-(4-ethoxyphenyl)-N-[1-(oxan-4-yl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine
CID 71667329
Tert-butyl 4-[4-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]pyrazol-1-yl]piperidine-1-carboxylate
CID 44538896
6-(1-benzylpyrazol-4-yl)-N-(4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-amine
CID 52946839
1-[2-(4-Methoxyphenyl)-5-methylpyrazolo[4,3-d]pyrimidin-7-yl]-3-phenylurea
CID 71600103
1-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-N-methyl-3-(6-piperazin-1-yl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 145972071

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[5-amino-4-(4-methoxyanilino)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[[9-(4-methoxyphenyl)purin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[5-amino-4-(4-methoxyanilino)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[[9-(4-methoxyphenyl)purin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate (CID 160786458) is tert-butyl 4-[4-[[5-amino-4-(4-methoxyanilino)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[[9-(4-methoxyphenyl)purin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[5-amino-4-(4-methoxyanilino)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[[9-(4-methoxyphenyl)purin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[5-amino-4-(4-methoxyanilino)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[[9-(4-methoxyphenyl)purin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate is COc1ccc(-n2cnc3cnc(Nc4cnn(C5CCN(C(=O)OC(C)(C)C)CC5)c4)nc32)cc1.COc1ccc(Nc2nc(Nc3cnn(C4CCN(C(=O)OC(C)(C)C)CC4)c3)ncc2N)cc1.
What is the InChIKey of tert-butyl 4-[4-[[5-amino-4-(4-methoxyanilino)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[[9-(4-methoxyphenyl)purin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is SBGTWICNDCYEJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N8O3.C24H32N8O3/c1-25(2,3)36-24(34)31-11-9-19(10-12-31)33-15-17(13-28-33)29-23-26-14-21-22(30-23)32(16-27-21)18-5-7-20(35-4)8-6-18;1-24(2,3)35-23(33)31-11-9-18(10-12-31)32-15-17(13-27-32)29-22-26-14-20(25)21(30-22)28-16-5-7-19(34-4)8-6-16/h5-8,13-16,19H,9-12H2,1-4H3,(H,26,29,30);5-8,13-15,18H,9-12,25H2,1-4H3,(H2,26,28,29,30).
What are the key properties of tert-butyl 4-[4-[[5-amino-4-(4-methoxyanilino)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[[9-(4-methoxyphenyl)purin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[[5-amino-4-(4-methoxyanilino)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[[9-(4-methoxyphenyl)purin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 971.14 g/mol, XLogP of 8.66, 11 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[5-amino-4-(4-methoxyanilino)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[[9-(4-methoxyphenyl)purin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 160786458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).