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

C24H41N9O3 — CID 168833573

IUPACtert-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
SMILESC[C@H]1CN(C)CCCN1c1nc(/C(N)=N/O)cc(N2CC(N3CCN(C(=O)OC(C)(C)C)CC3)C2)n1
InChIInChI=1S/C24H41N9O3/c1-17-14-29(5)7-6-8-33(17)22-26-19(21(25)28-35)13-20(27-22)32-15-18(16-32)30-9-11-31(12-10-30)23(34)36-24(2,3)4/h13,17-18,35H,6-12,14-16H2,1-5H3,(H2,25,28)/t17-/m0/s1
InChIKeyXBKRJNQJYFXWTG-KRWDZBQOSA-N
MW503.65 g/mol
LogP0.84
Rot. Bonds4

About 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

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 (PubChem CID 168833573) has the molecular formula C24H41N9O3 and a molecular weight of 503.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID168833573
Molecular FormulaC24H41N9O3
Molecular Weight503.65 g/mol
Exact Mass503.33
IUPAC Nametert-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
SMILESC[C@H]1CN(C)CCCN1c1nc(/C(N)=N/O)cc(N2CC(N3CCN(C(=O)OC(C)(C)C)CC3)C2)n1
InChIInChI=1S/C24H41N9O3/c1-17-14-29(5)7-6-8-33(17)22-26-19(21(25)28-35)13-20(27-22)32-15-18(16-32)30-9-11-31(12-10-30)23(34)36-24(2,3)4/h13,17-18,35H,6-12,14-16H2,1-5H3,(H2,25,28)/t17-/m0/s1
InChIKeyXBKRJNQJYFXWTG-KRWDZBQOSA-N
XLogP0.84
TPSA126.89 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.65
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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
tert-butyl 4-[2-[(Z)-N'-hydroxycarbamimidoyl]-6-[(2S)-4-(2-methoxyethyl)-2-methyl-1,4-diazepan-1-yl]-4-pyridinyl]piperazine-1-carboxylate
CID 168833428
tert-butyl 4-[6-(N'-hydroxycarbamimidoyl)pyridazin-3-yl]piperazine-1-carboxylate
CID 175623819
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-[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 4-[1-[4-(N'-hydroxycarbamimidoyl)phenyl]piperidin-4-yl]piperazine-1-carboxylate
CID 139714818
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 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
tert-butyl 4-[1-(6-oxo-1H-pyridazin-4-yl)azetidin-3-yl]piperazine-1-carboxylate
CID 177364100
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-[2-[2-(dimethylamino)ethoxy]-6-[(Z)-N'-hydroxycarbamimidoyl]-4-pyridinyl]piperazine-1-carboxylate
CID 168833409
tert-butyl 4-[1-[3-bromo-6-fluoro-2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]piperazine-1-carboxylate
CID 171506135

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1CN(C)CCCN1c1nc(/C(N)=N/O)cc(N2CC(N3CCN(C(=O)OC(C)(C)C)CC3)C2)n1.
What is the InChIKey of 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?
The InChIKey is XBKRJNQJYFXWTG-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H41N9O3/c1-17-14-29(5)7-6-8-33(17)22-26-19(21(25)28-35)13-20(27-22)32-15-18(16-32)30-9-11-31(12-10-30)23(34)36-24(2,3)4/h13,17-18,35H,6-12,14-16H2,1-5H3,(H2,25,28)/t17-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 503.65 g/mol, XLogP of 0.84, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 168833573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).