[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

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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).