tert-butyl (3S)-3-[[4-(6-bromo-5-fluoro-1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate

C23H27BrFN5O2 — CID 163675412

IUPACtert-butyl (3S)-3-[[4-(6-bromo-5-fluoro-1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCc1cnc(N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)nc1-c1c[nH]c2cc(Br)c(F)cc12
InChIInChI=1S/C23H27BrFN5O2/c1-13-10-27-21(28-14-6-5-7-30(12-14)22(31)32-23(2,3)4)29-20(13)16-11-26-19-9-17(24)18(25)8-15(16)19/h8-11,14,26H,5-7,12H2,1-4H3,(H,27,28,29)/t14-/m0/s1
InChIKeySBIMDVLZADIJGS-AWEZNQCLSA-N
MW504.40 g/mol
LogP5.65
Rot. Bonds3

About tert-butyl (3S)-3-[[4-(6-bromo-5-fluoro-1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate

tert-butyl (3S)-3-[[4-(6-bromo-5-fluoro-1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 163675412) has the molecular formula C23H27BrFN5O2 and a molecular weight of 504.40 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[4-(6-bromo-5-fluoro-1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[4-(6-bromo-5-fluoro-1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate
PubChem CID163675412
Molecular FormulaC23H27BrFN5O2
Molecular Weight504.40 g/mol
Exact Mass503.13
IUPAC Nametert-butyl (3S)-3-[[4-(6-bromo-5-fluoro-1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCc1cnc(N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)nc1-c1c[nH]c2cc(Br)c(F)cc12
InChIInChI=1S/C23H27BrFN5O2/c1-13-10-27-21(28-14-6-5-7-30(12-14)22(31)32-23(2,3)4)29-20(13)16-11-26-19-9-17(24)18(25)8-15(16)19/h8-11,14,26H,5-7,12H2,1-4H3,(H,27,28,29)/t14-/m0/s1
InChIKeySBIMDVLZADIJGS-AWEZNQCLSA-N
XLogP5.65
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.40
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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N-(3-bromophenyl)-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
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4-(4-(1H-indol-3-yl)-5-methylpyrimidin-2-ylamino)-N-ethylpiperidine-1-carboxamide
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[4-(6-bromo-5-fluoro-1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[4-(6-bromo-5-fluoro-1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 163675412) is tert-butyl (3S)-3-[[4-(6-bromo-5-fluoro-1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[4-(6-bromo-5-fluoro-1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[4-(6-bromo-5-fluoro-1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate is Cc1cnc(N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)nc1-c1c[nH]c2cc(Br)c(F)cc12.
What is the InChIKey of tert-butyl (3S)-3-[[4-(6-bromo-5-fluoro-1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is SBIMDVLZADIJGS-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H27BrFN5O2/c1-13-10-27-21(28-14-6-5-7-30(12-14)22(31)32-23(2,3)4)29-20(13)16-11-26-19-9-17(24)18(25)8-15(16)19/h8-11,14,26H,5-7,12H2,1-4H3,(H,27,28,29)/t14-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[4-(6-bromo-5-fluoro-1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate?
tert-butyl (3S)-3-[[4-(6-bromo-5-fluoro-1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 504.40 g/mol, XLogP of 5.65, 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-[[4-(6-bromo-5-fluoro-1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 163675412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).