[4-[[[6-[(5-bromo-3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]-methylamino]methyl]piperidin-1-yl] tert-butyl carbonate

C22H31BrN6O3 — CID 69159334

IUPAC[4-[[[6-[(5-bromo-3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]-methylamino]methyl]piperidin-1-yl] tert-butyl carbonate
SMILESCc1cc(Br)cnc1Nc1cc(N(C)CC2CCN(OC(=O)OC(C)(C)C)CC2)ncn1
InChIInChI=1S/C22H31BrN6O3/c1-15-10-17(23)12-24-20(15)27-18-11-19(26-14-25-18)28(5)13-16-6-8-29(9-7-16)32-21(30)31-22(2,3)4/h10-12,14,16H,6-9,13H2,1-5H3,(H,24,25,26,27)
InChIKeyMKCLMWKRXSKHGG-UHFFFAOYSA-N
MW507.43 g/mol
LogP4.70
Rot. Bonds6

About [4-[[[6-[(5-bromo-3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]-methylamino]methyl]piperidin-1-yl] tert-butyl carbonate

[4-[[[6-[(5-bromo-3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]-methylamino]methyl]piperidin-1-yl] tert-butyl carbonate (PubChem CID 69159334) has the molecular formula C22H31BrN6O3 and a molecular weight of 507.43 g/mol. Its IUPAC name is [4-[[[6-[(5-bromo-3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]-methylamino]methyl]piperidin-1-yl] tert-butyl carbonate.

Molecular Properties

Compound Name[4-[[[6-[(5-bromo-3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]-methylamino]methyl]piperidin-1-yl] tert-butyl carbonate
PubChem CID69159334
Molecular FormulaC22H31BrN6O3
Molecular Weight507.43 g/mol
Exact Mass506.16
IUPAC Name[4-[[[6-[(5-bromo-3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]-methylamino]methyl]piperidin-1-yl] tert-butyl carbonate
SMILESCc1cc(Br)cnc1Nc1cc(N(C)CC2CCN(OC(=O)OC(C)(C)C)CC2)ncn1
InChIInChI=1S/C22H31BrN6O3/c1-15-10-17(23)12-24-20(15)27-18-11-19(26-14-25-18)28(5)13-16-6-8-29(9-7-16)32-21(30)31-22(2,3)4/h10-12,14,16H,6-9,13H2,1-5H3,(H,24,25,26,27)
InChIKeyMKCLMWKRXSKHGG-UHFFFAOYSA-N
XLogP4.70
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.43
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [4-[[[6-[(5-bromo-3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]-methylamino]methyl]piperidin-1-yl] tert-butyl carbonate with MolForge

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Related Compounds

tert-butyl [4-[[methyl-[6-[4-(1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl] carbonate
CID 69161109
tert-butyl [4-[[methyl-[6-[4-[(2-oxo-1,3-oxazolidin-4-yl)methyl]anilino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl] carbonate
CID 69161451
tert-butyl 4-[[[6-[(5-fluoro-2-pyridinyl)amino]pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate
CID 11502566
tert-butyl 4-[[[6-(3,5-dimethoxyanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate
CID 11698241
tert-butyl 4-[[[6-(2-fluoroanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate
CID 11538916
1-[4-[[6-[[1-(2,2-dimethylpropanoyloxy)piperidin-4-yl]methyl-methylamino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfinate
CID 174713425
tert-butyl 4-[[methyl-[6-(4-propan-2-ylsulfanylanilino)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
CID 11511160
[4-[[[6-(4-carbamimidoyl-2-fluoroanilino)pyrimidin-4-yl]-methylamino]methyl]piperidin-1-yl] 2-methylpropyl carbonate
CID 69161935
1-[4-[[6-[methyl-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]amino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfinate
CID 174510491
4-[[[6-(4-butanoylanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylic acid
CID 141132596
tert-butyl (3S)-3-[[(6-chloropyrimidin-4-yl)-methylamino]methyl]piperidine-1-carboxylate
CID 97167321
4-N-(cyclopropylmethyl)-4-N-methyl-6-N-propylpyrimidine-4,6-diamine
CID 80796879

Frequently Asked Questions

What is the IUPAC name of [4-[[[6-[(5-bromo-3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]-methylamino]methyl]piperidin-1-yl] tert-butyl carbonate?
The IUPAC name of [4-[[[6-[(5-bromo-3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]-methylamino]methyl]piperidin-1-yl] tert-butyl carbonate (CID 69159334) is [4-[[[6-[(5-bromo-3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]-methylamino]methyl]piperidin-1-yl] tert-butyl carbonate.
What is the SMILES notation for [4-[[[6-[(5-bromo-3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]-methylamino]methyl]piperidin-1-yl] tert-butyl carbonate?
The canonical SMILES for [4-[[[6-[(5-bromo-3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]-methylamino]methyl]piperidin-1-yl] tert-butyl carbonate is Cc1cc(Br)cnc1Nc1cc(N(C)CC2CCN(OC(=O)OC(C)(C)C)CC2)ncn1.
What is the InChIKey of [4-[[[6-[(5-bromo-3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]-methylamino]methyl]piperidin-1-yl] tert-butyl carbonate?
The InChIKey is MKCLMWKRXSKHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31BrN6O3/c1-15-10-17(23)12-24-20(15)27-18-11-19(26-14-25-18)28(5)13-16-6-8-29(9-7-16)32-21(30)31-22(2,3)4/h10-12,14,16H,6-9,13H2,1-5H3,(H,24,25,26,27).
What are the key properties of [4-[[[6-[(5-bromo-3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]-methylamino]methyl]piperidin-1-yl] tert-butyl carbonate?
[4-[[[6-[(5-bromo-3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]-methylamino]methyl]piperidin-1-yl] tert-butyl carbonate has a molecular weight of 507.43 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[6-[(5-bromo-3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]-methylamino]methyl]piperidin-1-yl] tert-butyl carbonate is sourced from PubChem (CID 69159334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).