tert-butyl 4-[1-[6-cyano-2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]pyrimidin-4-yl]azetidin-3-yl]piperazine-1-carboxylate

C24H38N8O2 — CID 162494686

IUPACtert-butyl 4-[1-[6-cyano-2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]pyrimidin-4-yl]azetidin-3-yl]piperazine-1-carboxylate
SMILESC[C@H]1CN(C)CCCN1c1nc(C#N)cc(N2CC(N3CCN(C(=O)OC(C)(C)C)CC3)C2)n1
InChIInChI=1S/C24H38N8O2/c1-18-15-28(5)7-6-8-32(18)22-26-19(14-25)13-21(27-22)31-16-20(17-31)29-9-11-30(12-10-29)23(33)34-24(2,3)4/h13,18,20H,6-12,15-17H2,1-5H3/t18-/m0/s1
InChIKeyNRHUXUXDGKESLH-SFHVURJKSA-N
MW470.62 g/mol
LogP1.62
Rot. Bonds3

About tert-butyl 4-[1-[6-cyano-2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]pyrimidin-4-yl]azetidin-3-yl]piperazine-1-carboxylate

tert-butyl 4-[1-[6-cyano-2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]pyrimidin-4-yl]azetidin-3-yl]piperazine-1-carboxylate (PubChem CID 162494686) has the molecular formula C24H38N8O2 and a molecular weight of 470.62 g/mol. Its IUPAC name is tert-butyl 4-[1-[6-cyano-2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]pyrimidin-4-yl]azetidin-3-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-[6-cyano-2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]pyrimidin-4-yl]azetidin-3-yl]piperazine-1-carboxylate
PubChem CID162494686
Molecular FormulaC24H38N8O2
Molecular Weight470.62 g/mol
Exact Mass470.31
IUPAC Nametert-butyl 4-[1-[6-cyano-2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]pyrimidin-4-yl]azetidin-3-yl]piperazine-1-carboxylate
SMILESC[C@H]1CN(C)CCCN1c1nc(C#N)cc(N2CC(N3CCN(C(=O)OC(C)(C)C)CC3)C2)n1
InChIInChI=1S/C24H38N8O2/c1-18-15-28(5)7-6-8-32(18)22-26-19(14-25)13-21(27-22)31-16-20(17-31)29-9-11-30(12-10-29)23(33)34-24(2,3)4/h13,18,20H,6-12,15-17H2,1-5H3/t18-/m0/s1
InChIKeyNRHUXUXDGKESLH-SFHVURJKSA-N
XLogP1.62
TPSA92.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.62
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[1-[6-cyano-2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]pyrimidin-4-yl]azetidin-3-yl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[1-[2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]-6-[(Z)-N'-hydroxycarbamimidoyl]pyrimidin-4-yl]azetidin-3-yl]piperazine-1-carboxylate
CID 168833573
tert-butyl 4-[6-cyano-2-[(2S)-2-methyl-4-(oxolan-3-yl)-1,4-diazepan-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate
CID 162494789
tert-butyl 3-[[[6-cyano-2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-methylamino]methyl]azetidine-1-carboxylate
CID 162494765
tert-butyl 2-[6-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]-2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octane-7-carboxylate
CID 168833531
tert-butyl 4-[1-(6-oxo-1H-pyridazin-4-yl)azetidin-3-yl]piperazine-1-carboxylate
CID 177364100
tert-butyl 4-(4-cyano-2-pyridinyl)-1,4-diazepane-1-carboxylate
CID 75365577
tert-butyl (1S,5S)-6-[6-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]-2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate
CID 168833430
tert-butyl 7-[6-methoxycarbonyl-2-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate
CID 170027654
tert-butyl 4-[1-(4-cyanophenyl)piperidin-4-yl]piperazine-1-carboxylate
CID 139714834
tert-butyl 3-(2-cyano-4-pyridinyl)azetidine-1-carboxylate
CID 156819069
tert-butyl 4-[1-[3-bromo-6-fluoro-2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]piperazine-1-carboxylate
CID 171506135
tert-butyl 4-[6-[(Z)-N'-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carbonyl]oxycarbamimidoyl]-2-[(2S)-2-methyl-4-(oxolan-3-yl)-1,4-diazepan-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate
CID 168833728

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[6-cyano-2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]pyrimidin-4-yl]azetidin-3-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-[6-cyano-2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]pyrimidin-4-yl]azetidin-3-yl]piperazine-1-carboxylate (CID 162494686) is tert-butyl 4-[1-[6-cyano-2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]pyrimidin-4-yl]azetidin-3-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-[6-cyano-2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]pyrimidin-4-yl]azetidin-3-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-[6-cyano-2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]pyrimidin-4-yl]azetidin-3-yl]piperazine-1-carboxylate is C[C@H]1CN(C)CCCN1c1nc(C#N)cc(N2CC(N3CCN(C(=O)OC(C)(C)C)CC3)C2)n1.
What is the InChIKey of tert-butyl 4-[1-[6-cyano-2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]pyrimidin-4-yl]azetidin-3-yl]piperazine-1-carboxylate?
The InChIKey is NRHUXUXDGKESLH-SFHVURJKSA-N. The full InChI is InChI=1S/C24H38N8O2/c1-18-15-28(5)7-6-8-32(18)22-26-19(14-25)13-21(27-22)31-16-20(17-31)29-9-11-30(12-10-29)23(33)34-24(2,3)4/h13,18,20H,6-12,15-17H2,1-5H3/t18-/m0/s1.
What are the key properties of tert-butyl 4-[1-[6-cyano-2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]pyrimidin-4-yl]azetidin-3-yl]piperazine-1-carboxylate?
tert-butyl 4-[1-[6-cyano-2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]pyrimidin-4-yl]azetidin-3-yl]piperazine-1-carboxylate has a molecular weight of 470.62 g/mol, XLogP of 1.62, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-[6-cyano-2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]pyrimidin-4-yl]azetidin-3-yl]piperazine-1-carboxylate is sourced from PubChem (CID 162494686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).