tert-butyl (3S)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate

C28H30ClN5O2 — CID 167376040

IUPACtert-butyl (3S)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](Nc2ncc(Cl)c(-c3cn(-c4ccccc4)c4ccccc34)n2)C1
InChIInChI=1S/C28H30ClN5O2/c1-28(2,3)36-27(35)33-15-9-10-19(17-33)31-26-30-16-23(29)25(32-26)22-18-34(20-11-5-4-6-12-20)24-14-8-7-13-21(22)24/h4-8,11-14,16,18-19H,9-10,15,17H2,1-3H3,(H,30,31,32)/t19-/m0/s1
InChIKeyBTKOAIYLLCJYFG-IBGZPJMESA-N
MW504.03 g/mol
LogP6.55
Rot. Bonds4

About tert-butyl (3S)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate

tert-butyl (3S)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 167376040) has the molecular formula C28H30ClN5O2 and a molecular weight of 504.03 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
PubChem CID167376040
Molecular FormulaC28H30ClN5O2
Molecular Weight504.03 g/mol
Exact Mass503.21
IUPAC Nametert-butyl (3S)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](Nc2ncc(Cl)c(-c3cn(-c4ccccc4)c4ccccc34)n2)C1
InChIInChI=1S/C28H30ClN5O2/c1-28(2,3)36-27(35)33-15-9-10-19(17-33)31-26-30-16-23(29)25(32-26)22-18-34(20-11-5-4-6-12-20)24-14-8-7-13-21(22)24/h4-8,11-14,16,18-19H,9-10,15,17H2,1-3H3,(H,30,31,32)/t19-/m0/s1
InChIKeyBTKOAIYLLCJYFG-IBGZPJMESA-N
XLogP6.55
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.03
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (3S)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3S)-3-[[4-(1-phenylindol-3-yl)-5-(2-trimethylsilylethynyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 167376042
tert-butyl 3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]pyrrolidine-1-carboxylate
CID 118025515
tert-butyl (3S)-3-[[4-(6-bromo-1-phenylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 162491522
1-(benzenesulfonyl)-3-(2,5-dichloropyrimidin-4-yl)indole;tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 161294485
tert-butyl 3-[2-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]ethyl]piperidine-1-carboxylate
CID 158301137
tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-(1-hydroxyethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 145444288
5-chloro-N-[(3S)-1-(2-methoxyethyl)piperidin-3-yl]-4-(1-phenylindol-3-yl)pyrimidin-2-amine
CID 167375990
(3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexan-1-one
CID 129292952
trans-(1R,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexan-1-ol
CID 129292951
tert-butyl (3R)-3-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]carbamoyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[[3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]phenyl]carbamoyl]piperidine-1-carboxylate;methane;sulfur dioxide
CID 160670982
tert-butyl (3S)-3-[[4-(6-bromo-1-phenylindol-3-yl)-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[5-methyl-4-[1-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;bis(sulfur dioxide)
CID 163637537
(3S)-N-[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine
CID 167376031

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 167376040) is tert-butyl (3S)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](Nc2ncc(Cl)c(-c3cn(-c4ccccc4)c4ccccc34)n2)C1.
What is the InChIKey of tert-butyl (3S)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is BTKOAIYLLCJYFG-IBGZPJMESA-N. The full InChI is InChI=1S/C28H30ClN5O2/c1-28(2,3)36-27(35)33-15-9-10-19(17-33)31-26-30-16-23(29)25(32-26)22-18-34(20-11-5-4-6-12-20)24-14-8-7-13-21(22)24/h4-8,11-14,16,18-19H,9-10,15,17H2,1-3H3,(H,30,31,32)/t19-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
tert-butyl (3S)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 504.03 g/mol, XLogP of 6.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 167376040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).