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

C24H37N7O3 — CID 162494789

IUPACtert-butyl 4-[6-cyano-2-[(2S)-2-methyl-4-(oxolan-3-yl)-1,4-diazepan-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESC[C@H]1CN(C2CCOC2)CCCN1c1nc(C#N)cc(N2CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C24H37N7O3/c1-18-16-30(20-6-13-33-17-20)7-5-8-31(18)22-26-19(15-25)14-21(27-22)28-9-11-29(12-10-28)23(32)34-24(2,3)4/h14,18,20H,5-13,16-17H2,1-4H3/t18-,20?/m0/s1
InChIKeyOCKXGESWWIGCTR-LROBGIAVSA-N
MW471.61 g/mol
LogP2.09
Rot. Bonds3

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

tert-butyl 4-[6-cyano-2-[(2S)-2-methyl-4-(oxolan-3-yl)-1,4-diazepan-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 162494789) has the molecular formula C24H37N7O3 and a molecular weight of 471.61 g/mol. Its IUPAC name is tert-butyl 4-[6-cyano-2-[(2S)-2-methyl-4-(oxolan-3-yl)-1,4-diazepan-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-cyano-2-[(2S)-2-methyl-4-(oxolan-3-yl)-1,4-diazepan-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID162494789
Molecular FormulaC24H37N7O3
Molecular Weight471.61 g/mol
Exact Mass471.30
IUPAC Nametert-butyl 4-[6-cyano-2-[(2S)-2-methyl-4-(oxolan-3-yl)-1,4-diazepan-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESC[C@H]1CN(C2CCOC2)CCCN1c1nc(C#N)cc(N2CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C24H37N7O3/c1-18-16-30(20-6-13-33-17-20)7-5-8-31(18)22-26-19(15-25)14-21(27-22)28-9-11-29(12-10-28)23(32)34-24(2,3)4/h14,18,20H,5-13,16-17H2,1-4H3/t18-,20?/m0/s1
InChIKeyOCKXGESWWIGCTR-LROBGIAVSA-N
XLogP2.09
TPSA98.06 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.61
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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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-[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 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-[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-(oxolan-3-yl)pyrimidin-4-yl]-1,4-diazepane-1-carboxylate
CID 126849871
tert-butyl 4-(4-cyano-2-pyridinyl)-1,4-diazepane-1-carboxylate
CID 75365577
benzyl 4-[2-cyano-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-pyridinyl]piperazine-1-carboxylate
CID 162494860
tert-butyl 4-(2-cyano-6-phenylpyrimidin-4-yl)piperazine-1-carboxylate
CID 58878050
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-[4-(2-chloro-6-morpholin-4-yl-4-pyridinyl)phenyl]piperazine-1-carboxylate
CID 86672044
4-chloro-6-[4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperazin-1-yl]-2-(2-methylpyrrolidin-1-yl)pyrimidine
CID 167291122
tert-butyl 3-[3-iodo-1-(oxolan-3-yl)pyrazol-5-yl]azetidine-1-carboxylate
CID 90292752

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-cyano-2-[(2S)-2-methyl-4-(oxolan-3-yl)-1,4-diazepan-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of 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) is tert-butyl 4-[6-cyano-2-[(2S)-2-methyl-4-(oxolan-3-yl)-1,4-diazepan-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-cyano-2-[(2S)-2-methyl-4-(oxolan-3-yl)-1,4-diazepan-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-cyano-2-[(2S)-2-methyl-4-(oxolan-3-yl)-1,4-diazepan-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate is C[C@H]1CN(C2CCOC2)CCCN1c1nc(C#N)cc(N2CCN(C(=O)OC(C)(C)C)CC2)n1.
What is the InChIKey of tert-butyl 4-[6-cyano-2-[(2S)-2-methyl-4-(oxolan-3-yl)-1,4-diazepan-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is OCKXGESWWIGCTR-LROBGIAVSA-N. The full InChI is InChI=1S/C24H37N7O3/c1-18-16-30(20-6-13-33-17-20)7-5-8-31(18)22-26-19(15-25)14-21(27-22)28-9-11-29(12-10-28)23(32)34-24(2,3)4/h14,18,20H,5-13,16-17H2,1-4H3/t18-,20?/m0/s1.
What are the key properties of tert-butyl 4-[6-cyano-2-[(2S)-2-methyl-4-(oxolan-3-yl)-1,4-diazepan-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[6-cyano-2-[(2S)-2-methyl-4-(oxolan-3-yl)-1,4-diazepan-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 471.61 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-cyano-2-[(2S)-2-methyl-4-(oxolan-3-yl)-1,4-diazepan-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 162494789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).