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

C22H35N7O2 — CID 162494765

IUPACtert-butyl 3-[[[6-cyano-2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-methylamino]methyl]azetidine-1-carboxylate
SMILESC[C@H]1CN(C)CCCN1c1nc(C#N)cc(N(C)CC2CN(C(=O)OC(C)(C)C)C2)n1
InChIInChI=1S/C22H35N7O2/c1-16-12-26(5)8-7-9-29(16)20-24-18(11-23)10-19(25-20)27(6)13-17-14-28(15-17)21(30)31-22(2,3)4/h10,16-17H,7-9,12-15H2,1-6H3/t16-/m0/s1
InChIKeyWGENRLQEEYGWRP-INIZCTEOSA-N
MW429.57 g/mol
LogP2.18
Rot. Bonds4

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

tert-butyl 3-[[[6-cyano-2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-methylamino]methyl]azetidine-1-carboxylate (PubChem CID 162494765) has the molecular formula C22H35N7O2 and a molecular weight of 429.57 g/mol. Its IUPAC name is tert-butyl 3-[[[6-cyano-2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-methylamino]methyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[[6-cyano-2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-methylamino]methyl]azetidine-1-carboxylate
PubChem CID162494765
Molecular FormulaC22H35N7O2
Molecular Weight429.57 g/mol
Exact Mass429.29
IUPAC Nametert-butyl 3-[[[6-cyano-2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-methylamino]methyl]azetidine-1-carboxylate
SMILESC[C@H]1CN(C)CCCN1c1nc(C#N)cc(N(C)CC2CN(C(=O)OC(C)(C)C)C2)n1
InChIInChI=1S/C22H35N7O2/c1-16-12-26(5)8-7-9-29(16)20-24-18(11-23)10-19(25-20)27(6)13-17-14-28(15-17)21(30)31-22(2,3)4/h10,16-17H,7-9,12-15H2,1-6H3/t16-/m0/s1
InChIKeyWGENRLQEEYGWRP-INIZCTEOSA-N
XLogP2.18
TPSA88.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

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-[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-[[(4,6-dimethylpyrimidin-2-yl)-methylamino]methyl]piperidine-1-carboxylate
CID 71647595
tert-butyl (3R)-3-[[(6-bromo-2-pyridinyl)-methylamino]methyl]piperidine-1-carboxylate
CID 97167272
tert-butyl (3S)-3-[[(6-bromo-2-pyridinyl)-methylamino]methyl]piperidine-1-carboxylate
CID 97167273
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 (3R)-3-[[(6-bromo-2-pyridinyl)-methylamino]methyl]pyrrolidine-1-carboxylate
CID 97167564
tert-butyl 3-[[(6-bromo-2-pyridinyl)-methylamino]methyl]pyrrolidine-1-carboxylate
CID 71647751
tert-butyl (3S)-3-[[(6-bromo-2-pyridinyl)-methylamino]methyl]pyrrolidine-1-carboxylate
CID 97167565
tert-butyl (3S)-3-[[(6-chloropyrimidin-4-yl)-methylamino]methyl]piperidine-1-carboxylate
CID 97167321
2-methyl-6-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]pyrimidine-4-carbonitrile
CID 115143377
tert-butyl 3-(2-cyano-4-pyridinyl)azetidine-1-carboxylate
CID 156819069

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[[6-cyano-2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-methylamino]methyl]azetidine-1-carboxylate?
The IUPAC name of 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) is tert-butyl 3-[[[6-cyano-2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-methylamino]methyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[[6-cyano-2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-methylamino]methyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[[6-cyano-2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-methylamino]methyl]azetidine-1-carboxylate is C[C@H]1CN(C)CCCN1c1nc(C#N)cc(N(C)CC2CN(C(=O)OC(C)(C)C)C2)n1.
What is the InChIKey of tert-butyl 3-[[[6-cyano-2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-methylamino]methyl]azetidine-1-carboxylate?
The InChIKey is WGENRLQEEYGWRP-INIZCTEOSA-N. The full InChI is InChI=1S/C22H35N7O2/c1-16-12-26(5)8-7-9-29(16)20-24-18(11-23)10-19(25-20)27(6)13-17-14-28(15-17)21(30)31-22(2,3)4/h10,16-17H,7-9,12-15H2,1-6H3/t16-/m0/s1.
What are the key properties of tert-butyl 3-[[[6-cyano-2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-methylamino]methyl]azetidine-1-carboxylate?
tert-butyl 3-[[[6-cyano-2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-methylamino]methyl]azetidine-1-carboxylate has a molecular weight of 429.57 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[[6-cyano-2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-methylamino]methyl]azetidine-1-carboxylate is sourced from PubChem (CID 162494765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).