tert-butyl [4-[[methyl-[6-[4-(1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl] carbonate

C24H32N8O3 — CID 69161109

IUPACtert-butyl [4-[[methyl-[6-[4-(1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl] carbonate
SMILESCN(CC1CCN(OC(=O)OC(C)(C)C)CC1)c1cc(Nc2ccc(-n3cncn3)cc2)ncn1
InChIInChI=1S/C24H32N8O3/c1-24(2,3)34-23(33)35-31-11-9-18(10-12-31)14-30(4)22-13-21(26-16-27-22)29-19-5-7-20(8-6-19)32-17-25-15-28-32/h5-8,13,15-18H,9-12,14H2,1-4H3,(H,26,27,29)
InChIKeyAMOMCIDRZJCVQO-UHFFFAOYSA-N
MW480.57 g/mol
LogP3.82
Rot. Bonds7

About tert-butyl [4-[[methyl-[6-[4-(1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl] carbonate

tert-butyl [4-[[methyl-[6-[4-(1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl] carbonate (PubChem CID 69161109) has the molecular formula C24H32N8O3 and a molecular weight of 480.57 g/mol. Its IUPAC name is tert-butyl [4-[[methyl-[6-[4-(1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl] carbonate.

Molecular Properties

Compound Nametert-butyl [4-[[methyl-[6-[4-(1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl] carbonate
PubChem CID69161109
Molecular FormulaC24H32N8O3
Molecular Weight480.57 g/mol
Exact Mass480.26
IUPAC Nametert-butyl [4-[[methyl-[6-[4-(1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl] carbonate
SMILESCN(CC1CCN(OC(=O)OC(C)(C)C)CC1)c1cc(Nc2ccc(-n3cncn3)cc2)ncn1
InChIInChI=1S/C24H32N8O3/c1-24(2,3)34-23(33)35-31-11-9-18(10-12-31)14-30(4)22-13-21(26-16-27-22)29-19-5-7-20(8-6-19)32-17-25-15-28-32/h5-8,13,15-18H,9-12,14H2,1-4H3,(H,26,27,29)
InChIKeyAMOMCIDRZJCVQO-UHFFFAOYSA-N
XLogP3.82
TPSA110.53 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.57
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of tert-butyl [4-[[methyl-[6-[4-(1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl] carbonate?
The IUPAC name of tert-butyl [4-[[methyl-[6-[4-(1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl] carbonate (CID 69161109) is tert-butyl [4-[[methyl-[6-[4-(1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl] carbonate.
What is the SMILES notation for tert-butyl [4-[[methyl-[6-[4-(1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl] carbonate?
The canonical SMILES for tert-butyl [4-[[methyl-[6-[4-(1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl] carbonate is CN(CC1CCN(OC(=O)OC(C)(C)C)CC1)c1cc(Nc2ccc(-n3cncn3)cc2)ncn1.
What is the InChIKey of tert-butyl [4-[[methyl-[6-[4-(1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl] carbonate?
The InChIKey is AMOMCIDRZJCVQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N8O3/c1-24(2,3)34-23(33)35-31-11-9-18(10-12-31)14-30(4)22-13-21(26-16-27-22)29-19-5-7-20(8-6-19)32-17-25-15-28-32/h5-8,13,15-18H,9-12,14H2,1-4H3,(H,26,27,29).
What are the key properties of tert-butyl [4-[[methyl-[6-[4-(1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl] carbonate?
tert-butyl [4-[[methyl-[6-[4-(1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl] carbonate has a molecular weight of 480.57 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [4-[[methyl-[6-[4-(1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl] carbonate is sourced from PubChem (CID 69161109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).