tert-butyl N-[(3R)-1-[6-(1-adamantylamino)pyridazin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate

C24H37N5O2 — CID 67087696

IUPACtert-butyl N-[(3R)-1-[6-(1-adamantylamino)pyridazin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@@H]1CCN(c2cnnc(NC34CC5CC(CC(C5)C3)C4)c2)C1
InChIInChI=1S/C24H37N5O2/c1-23(2,3)31-22(30)28(4)19-5-6-29(15-19)20-10-21(27-25-14-20)26-24-11-16-7-17(12-24)9-18(8-16)13-24/h10,14,16-19H,5-9,11-13,15H2,1-4H3,(H,26,27)/t16?,17?,18?,19-,24?/m1/s1
InChIKeyGMSZBOFFOVYEBS-LAHWMRIESA-N
MW427.59 g/mol
LogP4.30
Rot. Bonds4

About tert-butyl N-[(3R)-1-[6-(1-adamantylamino)pyridazin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate

tert-butyl N-[(3R)-1-[6-(1-adamantylamino)pyridazin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate (PubChem CID 67087696) has the molecular formula C24H37N5O2 and a molecular weight of 427.59 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[6-(1-adamantylamino)pyridazin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[6-(1-adamantylamino)pyridazin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate
PubChem CID67087696
Molecular FormulaC24H37N5O2
Molecular Weight427.59 g/mol
Exact Mass427.29
IUPAC Nametert-butyl N-[(3R)-1-[6-(1-adamantylamino)pyridazin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@@H]1CCN(c2cnnc(NC34CC5CC(CC(C5)C3)C4)c2)C1
InChIInChI=1S/C24H37N5O2/c1-23(2,3)31-22(30)28(4)19-5-6-29(15-19)20-10-21(27-25-14-20)26-24-11-16-7-17(12-24)9-18(8-16)13-24/h10,14,16-19H,5-9,11-13,15H2,1-4H3,(H,26,27)/t16?,17?,18?,19-,24?/m1/s1
InChIKeyGMSZBOFFOVYEBS-LAHWMRIESA-N
XLogP4.30
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.59
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1-adamantyl)-5-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyridazin-3-amine
CID 58227198
tert-butyl N-methyl-N-[(3R)-1-(7-oxo-8H-1,8-naphthyridin-3-yl)pyrrolidin-3-yl]carbamate
CID 168978264
tert-butyl N-[(3R)-1-(5-iodo-2-pyridinyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 59704510
6-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]pyridazine-3-carboxylic acid
CID 175506304
tert-butyl N-[(3R)-1-[4-(N'-hydroxycarbamimidoyl)phenyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 173094586
tert-butyl N-[1-(6-ethoxypyrimidin-4-yl)piperidin-4-yl]-N-methylcarbamate
CID 66569666
tert-butyl N-[(3R)-1-(5-chloropyrimidin-2-yl)piperidin-3-yl]-N-methylcarbamate
CID 97166895
tert-butyl N-[(3R)-1-(7-bromo-2-chloropyrido[2,3-b]pyrazin-3-yl)pyrrolidin-3-yl]-N-methylcarbamate
CID 131741485
tert-butyl N-[(3S)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-N-methylcarbamate
CID 86331482
tert-butyl N-[1-[2,6-bis(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]-N-methylcarbamate
CID 103595911
[(1R)-5-carbamoyl-2-adamantyl] 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate
CID 66884734
tert-butyl N-[1-(5-bromopyrimidin-2-yl)piperidin-3-yl]-N-methylcarbamate
CID 140914655

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[6-(1-adamantylamino)pyridazin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(3R)-1-[6-(1-adamantylamino)pyridazin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate (CID 67087696) is tert-butyl N-[(3R)-1-[6-(1-adamantylamino)pyridazin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-[6-(1-adamantylamino)pyridazin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-[6-(1-adamantylamino)pyridazin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)[C@@H]1CCN(c2cnnc(NC34CC5CC(CC(C5)C3)C4)c2)C1.
What is the InChIKey of tert-butyl N-[(3R)-1-[6-(1-adamantylamino)pyridazin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate?
The InChIKey is GMSZBOFFOVYEBS-LAHWMRIESA-N. The full InChI is InChI=1S/C24H37N5O2/c1-23(2,3)31-22(30)28(4)19-5-6-29(15-19)20-10-21(27-25-14-20)26-24-11-16-7-17(12-24)9-18(8-16)13-24/h10,14,16-19H,5-9,11-13,15H2,1-4H3,(H,26,27)/t16?,17?,18?,19-,24?/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-[6-(1-adamantylamino)pyridazin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate?
tert-butyl N-[(3R)-1-[6-(1-adamantylamino)pyridazin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate has a molecular weight of 427.59 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-[6-(1-adamantylamino)pyridazin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 67087696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).