tert-butyl 4-[[4-(4-methoxyindol-1-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate

C23H29N5O3 — CID 91362323

IUPACtert-butyl 4-[[4-(4-methoxyindol-1-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCOc1cccc2c1ccn2-c1ccnc(NC2CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C23H29N5O3/c1-23(2,3)31-22(29)27-13-9-16(10-14-27)25-21-24-12-8-20(26-21)28-15-11-17-18(28)6-5-7-19(17)30-4/h5-8,11-12,15-16H,9-10,13-14H2,1-4H3,(H,24,25,26)
InChIKeyXUTZHTGWDLBKDL-UHFFFAOYSA-N
MW423.52 g/mol
LogP4.24
Rot. Bonds4

About tert-butyl 4-[[4-(4-methoxyindol-1-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate

tert-butyl 4-[[4-(4-methoxyindol-1-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 91362323) has the molecular formula C23H29N5O3 and a molecular weight of 423.52 g/mol. Its IUPAC name is tert-butyl 4-[[4-(4-methoxyindol-1-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-(4-methoxyindol-1-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
PubChem CID91362323
Molecular FormulaC23H29N5O3
Molecular Weight423.52 g/mol
Exact Mass423.23
IUPAC Nametert-butyl 4-[[4-(4-methoxyindol-1-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCOc1cccc2c1ccn2-c1ccnc(NC2CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C23H29N5O3/c1-23(2,3)31-22(29)27-13-9-16(10-14-27)25-21-24-12-8-20(26-21)28-15-11-17-18(28)6-5-7-19(17)30-4/h5-8,11-12,15-16H,9-10,13-14H2,1-4H3,(H,24,25,26)
InChIKeyXUTZHTGWDLBKDL-UHFFFAOYSA-N
XLogP4.24
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[[4-(4-methoxyindol-1-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[[4-[4-(dimethylamino)indol-1-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 90974192
(4-hydroxypiperidin-1-yl)-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone
CID 58017084
tert-butyl 4-(pyrimidin-2-ylamino)piperidine-1-carboxylate
CID 2763949
(4,4-difluoropiperidin-1-yl)-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone
CID 59743368
sodium 4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate
CID 86659980
2-[1-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]indol-4-yl]propan-2-ol
CID 89431859
4-[[4-[4-(methoxymethyl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol
CID 59743509
(3-hydroxyazetidin-1-yl)-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone
CID 59743370
N-(4,4-difluorocyclohexyl)-4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-amine
CID 59743431
4-[1-[2-[[4-(methanesulfonamido)cyclohexyl]amino]pyrimidin-4-yl]indol-4-yl]piperazine-1-carboxamide
CID 50943589
[1-[2-(cyclohexylamino)pyrimidin-4-yl]indol-4-yl]methanol;ethane
CID 143687462
N-[(3R)-1-ethylpiperidin-3-yl]-4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide
CID 58542188

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-(4-methoxyindol-1-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-(4-methoxyindol-1-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 91362323) is tert-butyl 4-[[4-(4-methoxyindol-1-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-(4-methoxyindol-1-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-(4-methoxyindol-1-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is COc1cccc2c1ccn2-c1ccnc(NC2CCN(C(=O)OC(C)(C)C)CC2)n1.
What is the InChIKey of tert-butyl 4-[[4-(4-methoxyindol-1-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is XUTZHTGWDLBKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O3/c1-23(2,3)31-22(29)27-13-9-16(10-14-27)25-21-24-12-8-20(26-21)28-15-11-17-18(28)6-5-7-19(17)30-4/h5-8,11-12,15-16H,9-10,13-14H2,1-4H3,(H,24,25,26).
What are the key properties of tert-butyl 4-[[4-(4-methoxyindol-1-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[4-(4-methoxyindol-1-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 423.52 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-(4-methoxyindol-1-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 91362323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).