tert-butyl (3S)-3-[[5-chloro-4-(7-fluoro-1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate

C22H25ClFN5O2 — CID 145444031

IUPACtert-butyl (3S)-3-[[5-chloro-4-(7-fluoro-1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](Nc2ncc(Cl)c(-c3c[nH]c4c(F)cccc34)n2)C1
InChIInChI=1S/C22H25ClFN5O2/c1-22(2,3)31-21(30)29-9-5-6-13(12-29)27-20-26-11-16(23)18(28-20)15-10-25-19-14(15)7-4-8-17(19)24/h4,7-8,10-11,13,25H,5-6,9,12H2,1-3H3,(H,26,27,28)/t13-/m0/s1
InChIKeyATDBRUSJRWHXDG-ZDUSSCGKSA-N
MW445.93 g/mol
LogP5.23
Rot. Bonds3

About tert-butyl (3S)-3-[[5-chloro-4-(7-fluoro-1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate

tert-butyl (3S)-3-[[5-chloro-4-(7-fluoro-1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 145444031) has the molecular formula C22H25ClFN5O2 and a molecular weight of 445.93 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[5-chloro-4-(7-fluoro-1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[5-chloro-4-(7-fluoro-1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
PubChem CID145444031
Molecular FormulaC22H25ClFN5O2
Molecular Weight445.93 g/mol
Exact Mass445.17
IUPAC Nametert-butyl (3S)-3-[[5-chloro-4-(7-fluoro-1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](Nc2ncc(Cl)c(-c3c[nH]c4c(F)cccc34)n2)C1
InChIInChI=1S/C22H25ClFN5O2/c1-22(2,3)31-21(30)29-9-5-6-13(12-29)27-20-26-11-16(23)18(28-20)15-10-25-19-14(15)7-4-8-17(19)24/h4,7-8,10-11,13,25H,5-6,9,12H2,1-3H3,(H,26,27,28)/t13-/m0/s1
InChIKeyATDBRUSJRWHXDG-ZDUSSCGKSA-N
XLogP5.23
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.93
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[5-chloro-4-(7-fluoro-1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[5-chloro-4-(7-fluoro-1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 145444031) is tert-butyl (3S)-3-[[5-chloro-4-(7-fluoro-1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[5-chloro-4-(7-fluoro-1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[5-chloro-4-(7-fluoro-1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](Nc2ncc(Cl)c(-c3c[nH]c4c(F)cccc34)n2)C1.
What is the InChIKey of tert-butyl (3S)-3-[[5-chloro-4-(7-fluoro-1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is ATDBRUSJRWHXDG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H25ClFN5O2/c1-22(2,3)31-21(30)29-9-5-6-13(12-29)27-20-26-11-16(23)18(28-20)15-10-25-19-14(15)7-4-8-17(19)24/h4,7-8,10-11,13,25H,5-6,9,12H2,1-3H3,(H,26,27,28)/t13-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[5-chloro-4-(7-fluoro-1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
tert-butyl (3S)-3-[[5-chloro-4-(7-fluoro-1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 445.93 g/mol, XLogP of 5.23, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[5-chloro-4-(7-fluoro-1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 145444031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).